Basic Information
Formula
TmCuSi
MP-ID
mp-8123
Elements
3
Sites
6
Density
8.1646
g/cm³
Volume
105.99
ų
Cell a
4.0852
Å
Cell b
4.0852
Å
Cell c
7.3336
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
Yes
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 |
|---|---|---|---|
| 24.27 | 3.6668 | 6.3 | (0,0,0,2) |
| 25.17 | 3.5379 | 17.5 | (1,0,-1,0) |
| 25.17 | 3.5379 | 35.1 | (1,-1,0,0) |
| 28.00 | 3.1864 | 2.4 | (1,0,-1,1) |
| 28.00 | 3.1864 | 4.8 | (1,-1,0,1) |
| 35.25 | 2.5460 | 50.0 | (1,0,-1,2) |
| 35.25 | 2.5460 | 100.0 | (1,-1,0,2) |
| 44.35 | 2.0426 | 39.3 | (2,-1,-1,0) |
| 44.35 | 2.0426 | 19.6 | (1,-2,1,0) |
| 45.08 | 2.0111 | 2.0 | (1,0,-1,3) |
| 49.73 | 1.8334 | 14.0 | (0,0,0,4) |
| 51.19 | 1.7844 | 4.0 | (2,-1,-1,2) |
| 51.19 | 1.7844 | 2.0 | (1,-2,1,2) |
| 51.67 | 1.7689 | 2.6 | (2,0,-2,0) |
| 51.67 | 1.7689 | 5.2 | (2,-2,0,0) |
| 56.54 | 1.6278 | 4.0 | (1,0,-1,4) |
| 56.54 | 1.6278 | 8.1 | (1,-1,0,4) |
| 57.88 | 1.5932 | 11.9 | (2,0,-2,2) |
| 57.88 | 1.5932 | 11.9 | (0,2,-2,2) |
| 57.88 | 1.5932 | 11.9 | (2,-2,0,2) |
| 68.81 | 1.3644 | 20.7 | (2,-1,-1,4) |
| 68.81 | 1.3644 | 10.4 | (1,-2,1,4) |
| 70.41 | 1.3372 | 2.1 | (3,-1,-2,0) |
| 70.41 | 1.3372 | 2.1 | (3,-2,-1,0) |
Energy Properties
Formation Energy/atom
-0.72785
eV/atom
Energy/atom
-18.97505
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.9751
eV/atom
Volume/atom
17.66
ų
c/a Ratio
1.7952
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
98.396
GPa
GVRH
64.836
GPa
Young's Modulus E
159.479
GPa
Poisson Ratio ν
0.230
Pugh Ratio K/G
1.518
Vickers Hardness Est.
11.092
GPa
Ductility
Ductile
Anisotropy
0.537
Lame λ
55.172
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5370
Homogeneous Poisson ν
0.2300
Debye Temperature
505.4
K
Sound Velocity
3,121.3
m/s
Homogeneity
0.2300
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8123
Reference Citation
The crystal structure and related material properties of TmCuSi were obtained from the Materials Project database (MP-ID: mp-8123, 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_TmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08515258
_cell_length_b 4.08515171
_cell_length_c 7.33358530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999082
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCuSi
_chemical_formula_sum 'Tm2 Cu2 Si2'
_cell_volume 105.98965821
_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 0.00000000 0.00000000 0.50000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1.0
Si Si4 1 0.66666700 0.33333300 0.25000000 1.0
Si Si5 1 0.33333300 0.66666700 0.75000000 1.0
