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Ba2Ti2Fe2As4O

High-Entropy Materials HEA

MP-ID: mp-1103080 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Ti2Fe2As4O
MP-ID
mp-1103080
Elements
5
Sites
11
Density
5.4858
g/cm³
Volume
241.48
ų
Cell a
14.7231
Å
Cell b
14.7231
Å
Cell c
14.7231
Å
α Angle
164.03
°
β Angle
164.03
°
γ Angle
22.66
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
6.12 14.4363 1.5 (1,1,-1)
23.64 3.7641 9.9 (2,1,-2)
24.67 3.6091 7.5 (4,4,-4)
26.71 3.3376 39.9 (3,2,-3)
30.79 2.9042 100.0 (4,3,-4)
30.92 2.8920 32.3 (1,-1,0)
33.38 2.6846 69.9 (3,1,-2)
35.57 2.5242 31.8 (5,4,-5)
39.95 2.2568 12.9 (5,3,-4)
40.85 2.2090 12.9 (6,5,-6)
44.29 2.0450 53.5 (1,-1,1)
49.27 1.8496 33.8 (7,5,-6)
50.58 1.8045 16.0 (8,8,-8)
50.81 1.7969 2.6 (3,0,-2)
51.35 1.7792 3.4 (5,3,-5)
52.48 1.7437 12.4 (4,1,-3)
54.66 1.6791 2.8 (8,6,-7)
54.91 1.6720 37.6 (5,2,-4)
58.05 1.5890 14.8 (6,3,-5)
60.47 1.5310 7.7 (9,7,-8)
61.82 1.5007 7.7 (7,4,-6)
64.44 1.4460 16.8 (2,-2,0)
65.53 1.4245 2.9 (10,9,-10)
69.47 1.3531 23.9 (9,7,-9)
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Energy Properties

Formation Energy/atom
-0.96880
eV/atom
Energy/atom
-6.44130
eV/atom
Energy above Hull
0.2099
eV/atom
Uncorrected Energy
-5.9687
eV/atom
Volume/atom
21.95
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.1764
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.033860
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5157
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.6016
J/mol·K
Ω Parameter
1.0307
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.715%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6735
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.471
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9418
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103080
Reference Citation

The crystal structure and related material properties of Ba2Ti2Fe2As4O were obtained from the Materials Project database (MP-ID: mp-1103080, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba2Ti2Fe2As4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.72308679
_cell_length_b   14.72308679
_cell_length_c   14.72308679
_cell_angle_alpha   164.03224455
_cell_angle_beta   164.03224455
_cell_angle_gamma   22.65612520
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ti2Fe2As4O
_chemical_formula_sum   'Ba2 Ti2 Fe2 As4 O1'
_cell_volume   241.48057305
_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
  Ba  Ba0  1  0.87174100  0.87174100  0.00000000  1.0
  Ba  Ba1  1  0.12825900  0.12825900  0.00000000  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti3  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe4  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe5  1  0.75000000  0.25000000  0.50000000  1.0
  As  As6  1  0.69361800  0.69361800  0.00000000  1.0
  As  As7  1  0.30638200  0.30638200  0.00000000  1.0
  As  As8  1  0.43824000  0.43824000  0.00000000  1.0
  As  As9  1  0.56176000  0.56176000  0.00000000  1.0
  O  O10  1  0.00000000  0.00000000  0.00000000  1.0
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