Li27As10

Traditional Materials TRA

MP-ID: mp-676620 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li27As10

MP-ID

mp-676620

Elements

Sites

Density

2.7380

g/cm³

Volume

568.05

Å³

Cell a

11.4517

Cell b

11.4517

Cell c

7.4471

α Angle

83.98

β Angle

83.98

γ Angle

142.08

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Packing Fraction

0.5240

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
15.00	5.9076	1.4	(1,-1,1)
25.27	3.5243	50.1	(0,0,2)
25.28	3.5231	100.0	(3,-2,1)
25.29	3.5215	50.4	(1,1,0)
27.32	3.2643	1.2	(2,-1,2)
29.15	3.0632	65.2	(3,-2,-1)
29.51	3.0270	29.6	(1,1,2)
39.52	2.2804	2.2	(2,0,3)
40.66	2.2189	1.8	(3,0,2)
41.70	2.1661	19.6	(5,-5,0)
41.70	2.1659	19.9	(1,1,-2)
41.95	2.1537	36.6	(3,-2,3)
41.97	2.1525	37.7	(4,-1,1)
49.38	1.8455	15.3	(3,-2,-3)
49.39	1.8454	15.4	(5,-5,2)
49.40	1.8450	15.5	(6,-4,0)
49.41	1.8447	16.0	(4,-1,-1)
49.83	1.8298	6.6	(1,1,4)
49.85	1.8293	13.4	(4,-1,3)
49.87	1.8287	6.9	(2,2,2)
50.78	1.7979	1.0	(2,-1,4)
51.89	1.7621	5.9	(0,0,4)
51.91	1.7615	11.9	(6,-4,2)
51.93	1.7607	6.1	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.79523

eV/atom

Energy/atom

-6.51189

eV/atom

Energy above Hull

0.0255

eV/atom

Uncorrected Energy

-3.3203

eV/atom

Volume/atom

15.35

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.730

Element Family

N/A

Solute Fraction

0.270

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.625

Family

Binary Alloy

Matrix Element

Li · 0.730

Related Tasks

Related computation task IDs (2)

aaabqoxo aaaeggks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-676620

Reference Citation

The crystal structure and related material properties of Li27As10 were obtained from the Materials Project database (MP-ID: mp-676620, 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

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Raw CIF Data

# generated using pymatgen
data_Li27As10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.45173923
_cell_length_b   11.45173923
_cell_length_c   7.44709604
_cell_angle_alpha   83.98056105
_cell_angle_beta   83.98056105
_cell_angle_gamma   142.08186688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li27As10
_chemical_formula_sum   'Li27 As10'
_cell_volume   568.04995040
_cell_formula_units_Z   1
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
  Li  Li0  1  0.81689100  0.41458200  0.65293000  1.0
  Li  Li1  1  0.19921600  0.80078400  0.50000000  1.0
  Li  Li2  1  0.41458200  0.81689100  0.65293000  1.0
  Li  Li3  1  0.80078400  0.19921600  0.50000000  1.0
  Li  Li4  1  0.34323400  0.93027400  0.11274000  1.0
  Li  Li5  1  0.58541800  0.18310900  0.34707000  1.0
  Li  Li6  1  0.02995500  0.21117800  0.61677900  1.0
  Li  Li7  1  0.93027400  0.34323400  0.11274000  1.0
  Li  Li8  1  0.64827600  0.64827600  0.61598700  1.0
  Li  Li9  1  0.18310900  0.58541800  0.34707000  1.0
  Li  Li10  1  0.39849900  0.60150100  0.50000000  1.0
  Li  Li11  1  0.21117800  0.02995500  0.61677900  1.0
  Li  Li12  1  0.06972600  0.65676600  0.88726000  1.0
  Li  Li13  1  0.51008400  0.72233600  0.11631000  1.0
  Li  Li14  1  0.78882200  0.97004500  0.38322100  1.0
  Li  Li15  1  0.11296300  0.11296300  0.15006500  1.0
  Li  Li16  1  0.90018100  0.09981900  0.00000000  1.0
  Li  Li17  1  0.65676600  0.06972600  0.88726000  1.0
  Li  Li18  1  0.35172400  0.35172400  0.38401300  1.0
  Li  Li19  1  0.60150100  0.39849900  0.50000000  1.0
  Li  Li20  1  0.72233600  0.51008400  0.11631000  1.0
  Li  Li21  1  0.27766400  0.48991600  0.88369000  1.0
  Li  Li22  1  0.97004500  0.78882200  0.38322100  1.0
  Li  Li23  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li24  1  0.09981900  0.90018100  0.00000000  1.0
  Li  Li25  1  0.88703700  0.88703700  0.84993500  1.0
  Li  Li26  1  0.48991600  0.27766400  0.88369000  1.0
  As  As27  1  0.44031900  0.04788600  0.73255400  1.0
  As  As28  1  0.04788600  0.44031900  0.73255400  1.0
  As  As29  1  0.65428100  0.85574700  0.75261900  1.0
  As  As30  1  0.55968100  0.95211400  0.26744600  1.0
  As  As31  1  0.26481200  0.26481200  0.76296600  1.0
  As  As32  1  0.14425300  0.34571900  0.24738100  1.0
  As  As33  1  0.85574700  0.65428100  0.75261900  1.0
  As  As34  1  0.73518800  0.73518800  0.23703400  1.0
  As  As35  1  0.34571900  0.14425300  0.24738100  1.0
  As  As36  1  0.95211400  0.55968100  0.26744600  1.0

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