TmAu
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1017507 · Space group: Cmcm (#63)
Basic Information
Formula
TmAu
MP-ID
mp-1017507
Elements
2
Sites
4
Density
13.4683
g/cm³
Volume
90.23
ų
Cell a
5.6895
Å
Cell b
5.6895
Å
Cell c
4.5877
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
142.59
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 16.45 | 5.3889 | 7.4 | (1,-1,0) |
| 25.77 | 3.4567 | 5.8 | (1,0,0) |
| 32.43 | 2.7608 | 100.0 | (1,0,1) |
| 33.25 | 2.6945 | 33.4 | (2,-2,0) |
| 35.05 | 2.5602 | 11.7 | (2,-1,0) |
| 38.76 | 2.3234 | 26.3 | (2,-2,1) |
| 39.28 | 2.2939 | 36.7 | (0,0,2) |
| 40.34 | 2.2357 | 80.2 | (2,-1,1) |
| 42.85 | 2.1106 | 1.4 | (1,-1,2) |
| 47.58 | 1.9113 | 2.4 | (1,0,2) |
| 49.09 | 1.8560 | 5.0 | (3,-2,0) |
| 49.98 | 1.8247 | 18.5 | (1,1,0) |
| 50.83 | 1.7963 | 1.6 | (3,-3,0) |
| 52.38 | 1.7466 | 18.7 | (2,-2,2) |
| 53.24 | 1.7205 | 3.7 | (3,-2,1) |
| 53.65 | 1.7084 | 7.0 | (2,-1,2) |
| 54.89 | 1.6727 | 2.2 | (3,-3,1) |
| 61.36 | 1.5109 | 11.7 | (3,-1,0) |
| 64.59 | 1.4429 | 4.4 | (3,-2,2) |
| 64.99 | 1.4351 | 11.7 | (3,-1,1) |
| 65.35 | 1.4280 | 16.7 | (1,1,2) |
| 65.84 | 1.4186 | 11.6 | (4,-3,0) |
| 66.06 | 1.4143 | 1.5 | (3,-3,2) |
| 66.91 | 1.3985 | 12.7 | (1,0,3) |
Energy Properties
Formation Energy/atom
-1.00607
eV/atom
Energy/atom
-43.85907
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.8591
eV/atom
Volume/atom
22.56
ų
c/a Ratio
0.8064
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
86.722
GPa
GVRH
18.132
GPa
Young's Modulus E
50.852
GPa
Poisson Ratio ν
0.402
Pugh Ratio K/G
4.783
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
10.245
Lame λ
74.634
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Tm · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
10.2450
Homogeneous Poisson ν
0.4020
Debye Temperature
170.1
K
Sound Velocity
1,313.9
m/s
Homogeneity
0.4020
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017507
Reference Citation
The crystal structure and related material properties of TmAu were obtained from the Materials Project database (MP-ID: mp-1017507, 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_TmAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68945842
_cell_length_b 5.68945842
_cell_length_c 4.58772736
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.58662155
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAu
_chemical_formula_sum 'Tm2 Au2'
_cell_volume 90.22555693
_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 0.86086846 0.13913154 0.75000000 1.0
Tm Tm1 1 0.13913154 0.86086846 0.25000000 1.0
Au Au2 1 0.58880753 0.41119247 0.75000000 1.0
Au Au3 1 0.41119247 0.58880753 0.25000000 1.0
