Ba20As13

Traditional Materials TRA

MP-ID: mp-685008 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

Ba20As13

MP-ID

mp-685008

Elements

Sites

Density

4.8581

g/cm³

Volume

2,543.39

Å³

Cell a

8.7028

Cell b

8.7028

Cell c

43.5870

α Angle

109.40

β Angle

109.40

γ Angle

109.55

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic F

Stability

Yes

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.93	8.9089	5.0	(0,0,4)
10.86	8.1473	8.0	(1,0,-3)
11.41	7.7522	2.8	(1,0,-4)
12.45	7.1085	1.5	(1,0,-5)
12.70	6.9719	1.6	(1,-1,1)
13.41	6.6031	2.4	(1,-1,2)
13.87	6.3869	5.1	(1,0,-6)
15.56	5.6967	2.2	(1,0,-7)
17.84	4.9706	1.2	(1,1,-6)
21.62	4.1113	11.9	(1,0,-10)
21.65	4.1044	11.6	(2,-1,-5)
21.65	4.1040	4.5	(1,1,-10)
21.67	4.1005	4.9	(2,0,-5)
24.99	3.5636	7.7	(0,0,10)
25.05	3.5546	7.3	(2,-2,0)
25.05	3.5543	27.1	(2,0,-10)
28.01	3.1858	47.3	(1,-1,10)
28.04	3.1825	99.0	(2,-1,-10)
28.05	3.1810	47.3	(2,-2,5)
28.10	3.1756	100.0	(2,1,-10)
32.78	2.7317	1.1	(3,0,-8)
33.27	2.6928	29.3	(1,0,-15)
33.31	2.6898	31.8	(2,0,-15)
33.35	2.6870	29.7	(3,-2,-5)

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Energy Properties

Formation Energy/atom

-1.06585

eV/atom

Energy/atom

-4.06861

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.0686

eV/atom

Volume/atom

38.54

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9988

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.606

Element Family

N/A

Solute Fraction

0.394

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.590

Family

Binary Alloy

Matrix Element

Ba · 0.606

Related Tasks

Related computation task IDs (2)

aaabmzim aaadkaeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685008

Reference Citation

The crystal structure and related material properties of Ba20As13 were obtained from the Materials Project database (MP-ID: mp-685008, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ba20As13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70278541
_cell_length_b   8.70278541
_cell_length_c   43.58697226
_cell_angle_alpha   109.39786795
_cell_angle_beta   109.39786712
_cell_angle_gamma   109.55021647
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba20As13
_chemical_formula_sum   'Ba40 As26'
_cell_volume   2543.39009393
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.00339839  0.88092985  0.89930114  1.0
  Ba  Ba1  1  0.00689469  0.38442616  0.90069886  1.0
  Ba  Ba2  1  0.48443265  0.00976902  0.96985095  1.0
  Ba  Ba3  1  0.98795730  0.86622160  0.69673155  1.0
  Ba  Ba4  1  0.13517690  0.16051327  0.83014905  1.0
  Ba  Ba5  1  0.98862309  0.33054641  0.69421695  1.0
  Ba  Ba6  1  0.37077559  0.48425072  0.79949984  1.0
  Ba  Ba7  1  0.98746743  0.84144505  0.49853804  1.0
  Ba  Ba8  1  0.63538597  0.62473332  0.92200566  1.0
  Ba  Ba9  1  0.52535569  0.01470304  0.87799434  1.0
  Ba  Ba10  1  0.13572614  0.12328515  0.62468275  1.0
  Ba  Ba11  1  0.98675052  0.37327539  0.50050016  1.0
  Ba  Ba12  1  0.35945965  0.51753633  0.60578305  1.0
  Ba  Ba13  1  0.51563225  0.99938563  0.77026897  1.0
  Ba  Ba14  1  0.98425072  0.87077559  0.29949984  1.0
  Ba  Ba15  1  0.61046307  0.62047482  0.72395347  1.0
  Ba  Ba16  1  0.84875383  0.49477621  0.80146196  1.0
  Ba  Ba17  1  0.49986941  0.01230940  0.67531725  1.0
  Ba  Ba18  1  0.99477621  0.34875383  0.30146196  1.0
  Ba  Ba19  1  0.12473332  0.13538597  0.42200566  1.0
  Ba  Ba20  1  0.38092985  0.50339839  0.39930114  1.0
  Ba  Ba21  1  0.50070548  0.99069373  0.57604653  1.0
  Ba  Ba22  1  0.64803980  0.66428542  0.52973103  1.0
  Ba  Ba23  1  0.88256483  0.50430052  0.60326845  1.0
  Ba  Ba24  1  0.50976902  0.98443265  0.46985095  1.0
  Ba  Ba25  1  0.12047482  0.11046307  0.22395347  1.0
  Ba  Ba26  1  0.00430052  0.38256483  0.10326845  1.0
  Ba  Ba27  1  0.36622160  0.48795730  0.19673155  1.0
  Ba  Ba28  1  0.51470304  0.02535569  0.37799434  1.0
  Ba  Ba29  1  0.66051327  0.63517690  0.33014905  1.0
  Ba  Ba30  1  0.88442616  0.50689469  0.40069886  1.0
  Ba  Ba31  1  0.49938563  0.01563225  0.27026897  1.0
  Ba  Ba32  1  0.16428542  0.14803980  0.02973103  1.0
  Ba  Ba33  1  0.34144505  0.48746743  0.99853804  1.0
  Ba  Ba34  1  0.51230940  -0.00013059  0.17531725  1.0
  Ba  Ba35  1  0.62328515  0.63572614  0.12468275  1.0
  Ba  Ba36  1  0.83054641  0.48862309  0.19421695  1.0
  Ba  Ba37  1  0.49069373  0.00070548  0.07604653  1.0
  Ba  Ba38  1  0.01753633  0.85945965  0.10578305  1.0
  Ba  Ba39  1  0.87327539  0.48675052  0.00050016  1.0
  As  As40  1  0.13193312  0.75187982  0.97690189  1.0
  As  As41  1  0.24802762  0.63129489  0.87299057  1.0
  As  As42  1  0.38307275  0.26634002  0.92700943  1.0
  As  As43  1  0.24910130  0.63044131  0.67740081  1.0
  As  As44  1  0.12555777  0.74786682  0.57582009  1.0
  As  As45  1  0.61020277  0.35002862  0.84665850  1.0
  As  As46  1  0.36876537  0.24645631  0.72417991  1.0
  As  As47  1  0.74742566  0.86737236  0.82309811  1.0
  As  As48  1  0.87691029  0.11673514  0.95334150  1.0
  As  As49  1  0.25187982  0.63193312  0.47690189  1.0
  As  As50  1  0.13129489  0.74802762  0.37299057  1.0
  As  As51  1  0.74343723  0.86209722  0.62259919  1.0
  As  As52  1  0.62944977  0.37944977  0.65000000  1.0
  As  As53  1  0.88228794  0.13486805  0.75094526  1.0
  As  As54  1  0.13044131  0.74910130  0.17740081  1.0
  As  As55  1  0.76634002  0.88307275  0.42700943  1.0
  As  As56  1  0.36737236  0.24742566  0.32309811  1.0
  As  As57  1  0.61673514  0.37691029  0.45334150  1.0
  As  As58  1  0.88014074  0.12756063  0.54905474  1.0
  As  As59  1  0.24786682  0.62555777  0.07582009  1.0
  As  As60  1  0.74645631  0.86876537  0.22417991  1.0
  As  As61  1  0.36209722  0.24343723  0.12259919  1.0
  As  As62  1  0.63486805  0.38228794  0.25094526  1.0
  As  As63  1  0.85002862  0.11020277  0.34665850  1.0
  As  As64  1  0.62756063  0.38014074  0.04905474  1.0
  As  As65  1  0.87944977  0.12944977  0.15000000  1.0

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