TmAs3
Traditional Materials TRAMP-ID: mp-979900 · Space group: P6_3/mmc (#194)
Basic Information
Formula
TmAs3
MP-ID
mp-979900
Elements
2
Sites
8
Density
7.8021
g/cm³
Volume
167.58
ų
Cell a
5.9363
Å
Cell b
5.9363
Å
Cell c
5.4912
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.25 | 5.1410 | 15.9 | (1,0,-1,0) |
| 23.71 | 3.7529 | 11.9 | (1,0,-1,1) |
| 30.11 | 2.9682 | 7.8 | (2,-1,-1,0) |
| 32.61 | 2.7456 | 37.0 | (0,0,0,2) |
| 34.90 | 2.5705 | 22.2 | (2,0,-2,0) |
| 37.12 | 2.4219 | 4.8 | (1,0,-1,2) |
| 38.68 | 2.3281 | 100.0 | (2,0,-2,1) |
| 44.98 | 2.0155 | 5.4 | (2,-1,-1,2) |
| 48.51 | 1.8765 | 17.5 | (2,0,-2,2) |
| 49.78 | 1.8318 | 10.3 | (3,-1,-2,1) |
| 53.11 | 1.7244 | 1.5 | (1,0,-1,3) |
| 53.47 | 1.7137 | 1.3 | (3,0,-3,0) |
| 56.23 | 1.6359 | 2.1 | (3,0,-3,1) |
| 62.27 | 1.4910 | 24.5 | (2,0,-2,3) |
| 62.59 | 1.4841 | 14.8 | (4,-2,-2,0) |
| 64.05 | 1.4537 | 1.5 | (3,0,-3,2) |
| 65.46 | 1.4259 | 1.2 | (4,-1,-3,0) |
| 67.92 | 1.3801 | 2.5 | (4,-1,-3,1) |
| 68.33 | 1.3728 | 4.3 | (0,0,0,4) |
| 70.71 | 1.3324 | 3.6 | (3,-1,-2,3) |
| 72.38 | 1.3056 | 19.3 | (4,-2,-2,2) |
| 73.71 | 1.2853 | 2.1 | (4,0,-4,0) |
| 75.07 | 1.2654 | 1.6 | (4,-1,-3,2) |
| 76.05 | 1.2514 | 12.3 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
-0.58818
eV/atom
Energy/atom
-20.39909
eV/atom
Energy above Hull
0.2996
eV/atom
Uncorrected Energy
-5.0632
eV/atom
Volume/atom
20.95
ų
c/a Ratio
0.9250
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.442
Family
Binary Alloy
Matrix Element
As · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979900
Reference Citation
The crystal structure and related material properties of TmAs3 were obtained from the Materials Project database (MP-ID: mp-979900, 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_TmAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93631200
_cell_length_b 5.93631200
_cell_length_c 5.49120400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAs3
_chemical_formula_sum 'Tm2 As6'
_cell_volume 167.58365073
_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
Tm Tm0 1 0.33333300 0.66666700 0.75000000 1.0
Tm Tm1 1 0.66666700 0.33333300 0.25000000 1.0
As As2 1 0.18166400 0.36332800 0.25000000 1.0
As As3 1 0.63667200 0.81833600 0.25000000 1.0
As As4 1 0.18166400 0.81833600 0.25000000 1.0
As As5 1 0.81833600 0.63667200 0.75000000 1.0
As As6 1 0.36332800 0.18166400 0.75000000 1.0
As As7 1 0.81833600 0.18166400 0.75000000 1.0
