Basic Information
Formula
TiAs
MP-ID
mp-10052
Elements
2
Sites
4
Density
5.7717
g/cm³
Volume
70.65
ų
Cell a
3.6802
Å
Cell b
3.6802
Å
Cell c
6.0237
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.00 | 3.1871 | 1.4 | (1,0,-1,0) |
| 29.66 | 3.0118 | 3.9 | (0,0,0,2) |
| 31.76 | 2.8171 | 100.0 | (1,0,-1,1) |
| 41.24 | 2.1890 | 78.5 | (1,0,-1,2) |
| 49.54 | 1.8401 | 47.5 | (2,-1,-1,0) |
| 53.97 | 1.6989 | 21.8 | (1,0,-1,3) |
| 58.81 | 1.5702 | 4.0 | (2,-1,-1,2) |
| 60.05 | 1.5406 | 15.7 | (2,0,-2,1) |
| 61.58 | 1.5059 | 8.0 | (0,0,0,4) |
| 66.37 | 1.4086 | 17.6 | (2,0,-2,2) |
| 76.28 | 1.2482 | 2.6 | (0,2,-2,3) |
| 76.28 | 1.2482 | 5.2 | (2,0,-2,3) |
| 81.48 | 1.1812 | 13.1 | (3,-1,-2,1) |
| 82.83 | 1.1654 | 20.1 | (2,-1,-1,4) |
| 86.33 | 1.1269 | 5.7 | (1,0,-1,5) |
| 87.14 | 1.1185 | 16.3 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-1.04284
eV/atom
Energy/atom
-14.86548
eV/atom
Energy above Hull
0.0110
eV/atom
Uncorrected Energy
-14.8655
eV/atom
Volume/atom
17.66
ų
c/a Ratio
1.6368
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0157
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000220
μB/ų
Elastic Properties
KVRH
115.242
GPa
GVRH
62.395
GPa
Young's Modulus E
158.567
GPa
Poisson Ratio ν
0.271
Pugh Ratio K/G
1.847
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.761
Lame λ
73.645
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.702
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10052
Reference Citation
The crystal structure and related material properties of TiAs were obtained from the Materials Project database (MP-ID: mp-10052, 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_TiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68018745
_cell_length_b 3.68018755
_cell_length_c 6.02366704
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999915
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAs
_chemical_formula_sum 'Ti2 As2'
_cell_volume 70.65314294
_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
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.66666700 0.33333300 0.75000000 1.0
As As3 1 0.33333300 0.66666700 0.25000000 1.0
