TeMo
传统材料 TRAMP-ID: mp-1120748 · Space group: P6_3/mmc (#194)
Basic Information
Formula
TeMo
MP-ID
mp-1120748
Elements
2
Sites
4
Density
8.5602
g/cm³
Volume
86.73
ų
Cell a
4.3845
Å
Cell b
4.3845
Å
Cell c
5.2093
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.43 | 3.7971 | 10.2 | (1,0,-1,0) |
| 29.10 | 3.0685 | 100.0 | (1,0,-1,1) |
| 41.18 | 2.1923 | 82.7 | (2,-1,-1,0) |
| 42.07 | 2.1479 | 80.6 | (1,0,-1,2) |
| 51.21 | 1.7838 | 20.5 | (2,0,-2,1) |
| 54.73 | 1.6772 | 1.1 | (2,-1,-1,2) |
| 58.44 | 1.5791 | 13.7 | (1,0,-1,3) |
| 60.33 | 1.5342 | 27.0 | (2,0,-2,2) |
| 67.72 | 1.3836 | 17.5 | (3,-1,-2,1) |
| 72.59 | 1.3023 | 5.0 | (0,0,0,4) |
| 73.98 | 1.2813 | 6.7 | (2,0,-2,3) |
| 75.05 | 1.2657 | 4.6 | (0,3,-3,0) |
| 75.05 | 1.2657 | 9.2 | (3,0,-3,0) |
| 75.66 | 1.2570 | 18.5 | (2,1,-3,2) |
| 75.66 | 1.2570 | 9.3 | (3,-1,-2,2) |
| 87.03 | 1.1197 | 19.3 | (2,-1,-1,4) |
| 88.36 | 1.1062 | 8.8 | (3,-1,-2,3) |
| 89.39 | 1.0961 | 6.1 | (2,2,-4,0) |
| 89.39 | 1.0961 | 3.1 | (4,-2,-2,0) |
Energy Properties
Formation Energy/atom
0.19397
eV/atom
Energy/atom
-25.55063
eV/atom
Energy above Hull
0.4586
eV/atom
Uncorrected Energy
-6.7572
eV/atom
Volume/atom
21.68
ų
c/a Ratio
1.1881
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Te · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1120748
Reference Citation
The crystal structure and related material properties of TeMo were obtained from the Materials Project database (MP-ID: mp-1120748, 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_TeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38450600
_cell_length_b 4.38450636
_cell_length_c 5.20926400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999725
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo
_chemical_formula_sum 'Te2 Mo2'
_cell_volume 86.72581402
_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
Te Te0 1 0.33333300 0.66666700 0.25000000 1.0
Te Te1 1 0.66666700 0.33333300 0.75000000 1.0
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo3 1 0.00000000 0.00000000 0.50000000 1.0
