TiAs2
Traditional Materials TRAMP-ID: mp-672228 · Space group: Pnnm (#58)
Basic Information
Formula
TiAs2
MP-ID
mp-672228
Elements
2
Sites
24
Density
5.6407
g/cm³
Volume
465.63
ų
Cell a
3.5359
Å
Cell b
8.5749
Å
Cell c
15.3570
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.52 | 7.6785 | 3.1 | (0,0,2) |
| 15.49 | 5.7203 | 2.6 | (0,1,2) |
| 20.20 | 4.3954 | 13.8 | (0,1,3) |
| 20.72 | 4.2875 | 1.5 | (0,2,0) |
| 21.52 | 4.1295 | 5.6 | (0,2,1) |
| 23.77 | 3.7434 | 13.0 | (0,2,2) |
| 25.42 | 3.5041 | 1.4 | (0,1,4) |
| 27.28 | 3.2689 | 68.5 | (1,1,0) |
| 27.91 | 3.1973 | 73.9 | (1,1,1) |
| 29.70 | 3.0077 | 7.1 | (1,1,2) |
| 30.73 | 2.9093 | 6.1 | (1,0,3) |
| 31.27 | 2.8601 | 25.8 | (0,2,4) |
| 31.85 | 2.8101 | 21.9 | (0,3,1) |
| 32.50 | 2.7551 | 3.8 | (1,1,3) |
| 33.36 | 2.6859 | 2.6 | (1,2,1) |
| 33.45 | 2.6787 | 15.6 | (0,3,2) |
| 34.90 | 2.5705 | 100.0 | (1,2,2) |
| 35.06 | 2.5595 | 57.8 | (0,0,6) |
| 35.97 | 2.4968 | 10.4 | (0,2,5) |
| 35.99 | 2.4956 | 19.1 | (0,3,3) |
| 36.09 | 2.4889 | 6.2 | (1,1,4) |
| 36.64 | 2.4526 | 1.9 | (0,1,6) |
| 38.84 | 2.3188 | 66.5 | (1,0,5) |
| 39.30 | 2.2927 | 35.6 | (0,3,4) |
Energy Properties
Formation Energy/atom
-0.39975
eV/atom
Energy/atom
-14.51735
eV/atom
Energy above Hull
0.3028
eV/atom
Uncorrected Energy
-6.0711
eV/atom
Volume/atom
19.40
ų
c/a Ratio
4.3432
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0153
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
As · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672228
Reference Citation
The crystal structure and related material properties of TiAs2 were obtained from the Materials Project database (MP-ID: mp-672228, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53591100
_cell_length_b 8.57492100
_cell_length_c 15.35702100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAs2
_chemical_formula_sum 'Ti8 As16'
_cell_volume 465.62729527
_cell_formula_units_Z 8
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 0.50000000 0.41609400 0.28382200 1.0
Ti Ti1 1 0.00000000 0.65838700 0.01826700 1.0
Ti Ti2 1 0.50000000 0.58390600 0.71617800 1.0
Ti Ti3 1 0.50000000 0.84161300 0.51826700 1.0
Ti Ti4 1 0.00000000 0.08390600 0.78382200 1.0
Ti Ti5 1 0.50000000 0.15838700 0.48173300 1.0
Ti Ti6 1 0.00000000 0.91609400 0.21617800 1.0
Ti Ti7 1 0.00000000 0.34161300 0.98173300 1.0
As As8 1 0.50000000 0.53688500 0.89975800 1.0
As As9 1 0.50000000 0.71755600 0.26661200 1.0
As As10 1 0.00000000 0.96311500 0.39975800 1.0
As As11 1 0.00000000 0.78244400 0.76661200 1.0
As As12 1 0.00000000 0.10235000 0.08103800 1.0
As As13 1 0.00000000 0.32758400 0.39871600 1.0
As As14 1 0.00000000 0.67241600 0.60128400 1.0
As As15 1 0.50000000 0.17241600 0.89871600 1.0
As As16 1 0.50000000 0.60235000 0.41896200 1.0
As As17 1 0.50000000 0.39765000 0.58103800 1.0
As As18 1 0.00000000 0.21755600 0.23338800 1.0
As As19 1 0.00000000 0.03688500 0.60024200 1.0
As As20 1 0.50000000 0.28244400 0.73338800 1.0
As As21 1 0.50000000 0.46311500 0.10024200 1.0
As As22 1 0.50000000 0.82758400 0.10128400 1.0
As As23 1 0.00000000 0.89765000 0.91896200 1.0
