Basic Information
Formula
TiCoAs
MP-ID
mp-961700
Elements
3
Sites
3
Density
6.0705
g/cm³
Volume
49.71
ų
Cell a
4.1271
Å
Cell b
4.1271
Å
Cell c
4.1271
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.45 | 3.3698 | 19.8 | (1,1,1) |
| 30.63 | 2.9183 | 33.6 | (1,1,0) |
| 43.87 | 2.0636 | 100.0 | (2,1,1) |
| 51.96 | 1.7598 | 8.2 | (2,2,1) |
| 54.46 | 1.6849 | 8.7 | (2,2,2) |
| 63.79 | 1.4592 | 15.3 | (2,2,0) |
| 70.30 | 1.3390 | 3.2 | (3,2,2) |
| 72.41 | 1.3051 | 11.0 | (3,2,1) |
| 80.64 | 1.1914 | 30.4 | (3,3,2) |
| 86.68 | 1.1233 | 2.4 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.23487
eV/atom
Energy/atom
-13.86138
eV/atom
Energy above Hull
0.4677
eV/atom
Uncorrected Energy
-6.7000
eV/atom
Volume/atom
16.57
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
0.9345
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.018800
μB/ų
Elastic Properties
KVRH
74.991
GPa
GVRH
-20.653
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-3.631
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.155
Lame λ
88.760
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.1741
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.362%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2614
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.444
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961700
Reference Citation
The crystal structure and related material properties of TiCoAs were obtained from the Materials Project database (MP-ID: mp-961700, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_TiCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12713621
_cell_length_b 4.12713621
_cell_length_c 4.12713621
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoAs
_chemical_formula_sum 'Ti1 Co1 As1'
_cell_volume 49.70858592
_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
Ti Ti0 1 0.75000000 0.75000000 0.75000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.00000000 0.00000000 0.00000000 1.0
