TbAs3
Traditional Materials TRAMP-ID: mp-980061 · Space group: P6_3/mmc (#194)
Basic Information
Formula
TbAs3
MP-ID
mp-980061
Elements
2
Sites
8
Density
7.2836
g/cm³
Volume
174.95
ų
Cell a
6.0150
Å
Cell b
6.0150
Å
Cell c
5.5836
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 |
|---|---|---|---|
| 17.02 | 5.2091 | 17.7 | (1,0,-1,0) |
| 23.35 | 3.8089 | 8.1 | (1,0,-1,1) |
| 29.71 | 3.0075 | 7.3 | (2,-1,-1,0) |
| 32.06 | 2.7918 | 38.2 | (0,0,0,2) |
| 34.43 | 2.6046 | 7.4 | (2,-2,0,0) |
| 34.43 | 2.6046 | 14.9 | (2,0,-2,0) |
| 36.52 | 2.4607 | 5.4 | (1,0,-1,2) |
| 38.13 | 2.3604 | 100.0 | (2,0,-2,1) |
| 44.27 | 2.0461 | 5.0 | (2,-1,-1,2) |
| 47.76 | 1.9045 | 17.7 | (2,0,-2,2) |
| 49.06 | 1.8568 | 3.6 | (3,-2,-1,1) |
| 49.06 | 1.8568 | 7.3 | (3,-1,-2,1) |
| 55.41 | 1.6581 | 1.1 | (3,-3,0,1) |
| 55.41 | 1.6581 | 2.3 | (3,0,-3,1) |
| 61.21 | 1.5143 | 24.7 | (2,0,-2,3) |
| 61.68 | 1.5038 | 9.4 | (4,-2,-2,0) |
| 61.68 | 1.5038 | 4.7 | (2,2,-4,0) |
| 66.89 | 1.3987 | 1.8 | (4,-1,-3,1) |
| 67.05 | 1.3959 | 4.5 | (0,0,0,4) |
| 69.50 | 1.3525 | 1.3 | (3,-2,-1,3) |
| 69.50 | 1.3525 | 2.6 | (3,-1,-2,3) |
| 71.23 | 1.3239 | 12.3 | (4,-2,-2,2) |
| 71.23 | 1.3239 | 6.1 | (2,2,-4,2) |
| 72.59 | 1.3023 | 1.3 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
-0.64122
eV/atom
Energy/atom
-19.47847
eV/atom
Energy above Hull
0.2686
eV/atom
Uncorrected Energy
-5.1499
eV/atom
Volume/atom
21.87
ų
c/a Ratio
0.9283
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.462
Family
Binary Alloy
Matrix Element
As · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980061
Reference Citation
The crystal structure and related material properties of TbAs3 were obtained from the Materials Project database (MP-ID: mp-980061, 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_TbAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01499880
_cell_length_b 6.01499880
_cell_length_c 5.58357500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000884
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAs3
_chemical_formula_sum 'Tb2 As6'
_cell_volume 174.95003661
_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
Tb Tb0 1 0.33333300 0.66666700 0.75000000 1.0
Tb Tb1 1 0.66666700 0.33333300 0.25000000 1.0
As As2 1 0.18553700 0.37107300 0.25000000 1.0
As As3 1 0.62892700 0.81446300 0.25000000 1.0
As As4 1 0.18553700 0.81446300 0.25000000 1.0
As As5 1 0.81446300 0.62892700 0.75000000 1.0
As As6 1 0.37107300 0.18553700 0.75000000 1.0
As As7 1 0.81446300 0.18553700 0.75000000 1.0
