Te3Au2
传统材料 TRAMP-ID: mp-645449 · Space group: P1 (#1)
Basic Information
Formula
Te3Au2
MP-ID
mp-645449
Elements
2
Sites
60
Density
9.6489
g/cm³
Volume
1,604.08
ų
Cell a
10.7837
Å
Cell b
12.2637
Å
Cell c
13.5940
Å
α Angle
109.47
°
β Angle
104.25
°
γ Angle
96.61
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
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 |
|---|---|---|---|
| 8.44 | 10.4815 | 4.2 | (0,1,-1) |
| 9.46 | 9.3529 | 3.4 | (1,0,-1) |
| 11.73 | 7.5436 | 3.8 | (1,1,-1) |
| 13.65 | 6.4857 | 1.3 | (0,1,-2) |
| 14.47 | 6.1226 | 1.1 | (1,0,-2) |
| 14.61 | 6.0646 | 1.7 | (0,2,-1) |
| 14.65 | 6.0448 | 1.9 | (1,1,-2) |
| 16.22 | 5.4643 | 1.2 | (1,-2,0) |
| 17.61 | 5.0376 | 1.5 | (1,2,-1) |
| 19.89 | 4.4648 | 15.5 | (2,1,-2) |
| 23.36 | 3.8077 | 6.2 | (1,-3,0) |
| 25.08 | 3.5503 | 4.5 | (2,-2,2) |
| 25.91 | 3.4389 | 1.3 | (0,1,3) |
| 27.84 | 3.2041 | 1.7 | (1,0,-4) |
| 29.92 | 2.9863 | 95.9 | (2,2,1) |
| 29.97 | 2.9812 | 100.0 | (0,3,-4) |
| 30.27 | 2.9529 | 95.9 | (3,-2,-2) |
| 39.35 | 2.2897 | 1.6 | (3,3,0) |
| 42.53 | 2.1255 | 31.4 | (2,5,-3) |
| 42.63 | 2.1207 | 32.6 | (5,0,-1) |
| 43.05 | 2.1013 | 33.1 | (3,1,-6) |
| 43.19 | 2.0945 | 35.6 | (3,-5,2) |
| 43.19 | 2.0945 | 36.4 | (2,-1,5) |
| 43.52 | 2.0793 | 33.2 | (1,-4,-3) |
Energy Properties
Formation Energy/atom
-0.04672
eV/atom
Energy/atom
-35.53104
eV/atom
Energy above Hull
0.0351
eV/atom
Uncorrected Energy
-3.2414
eV/atom
Volume/atom
26.73
ų
c/a Ratio
1.2606
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.643
Family
Binary Alloy
Matrix Element
Te · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-645449
Reference Citation
The crystal structure and related material properties of Te3Au2 were obtained from the Materials Project database (MP-ID: mp-645449, 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_Te3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78371300
_cell_length_b 12.26366283
_cell_length_c 13.59401039
_cell_angle_alpha 109.47229208
_cell_angle_beta 104.25164628
_cell_angle_gamma 96.61139844
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3Au2
_chemical_formula_sum 'Te36 Au24'
_cell_volume 1604.07660012
_cell_formula_units_Z 12
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 0.24383100 0.18594300 0.11468800 1.0
Te Te1 1 0.11600000 0.22643700 0.40372200 1.0
Te Te2 1 0.08112000 0.08090600 0.57984500 1.0
Te Te3 1 0.47294700 0.40491600 0.28493200 1.0
Te Te4 1 0.49570100 0.24614000 0.45283800 1.0
Te Te5 1 0.27165100 0.63657700 0.23534500 1.0
Te Te6 1 0.24319300 0.51248900 0.39254400 1.0
Te Te7 1 0.37087500 0.31154100 0.73344900 1.0
Te Te8 1 0.03156500 0.75755500 0.32286200 1.0
Te Te9 1 0.13132200 0.56914500 0.66740200 1.0
Te Te10 1 0.15869200 0.40760200 0.83366700 1.0
Te Te11 1 0.41005000 0.94505500 0.22170600 1.0
Te Te12 1 0.31566400 0.97097100 0.48350100 1.0
Te Te13 1 0.29579600 0.85281400 0.63480000 1.0
Te Te14 1 0.40178300 0.64453300 0.00142100 1.0
Te Te15 1 0.20747200 0.88872000 0.89879900 1.0
Te Te16 1 0.00197600 0.58988700 0.92779400 1.0
Te Te17 1 0.56272000 0.91664900 0.95408100 1.0
Te Te18 1 0.80597100 0.81602300 0.85220400 1.0
Te Te19 1 0.90915900 0.76309000 0.58913700 1.0
Te Te20 1 0.50180000 0.59300800 0.70854400 1.0
Te Te21 1 0.53766500 0.72965900 0.53751300 1.0
Te Te22 1 0.74254500 0.32586400 0.76308900 1.0
Te Te23 1 0.71819400 0.46580700 0.59824500 1.0
Te Te24 1 0.66790000 0.72655000 0.28678600 1.0
Te Te25 1 0.95493800 0.09380400 0.80713800 1.0
Te Te26 1 0.88981200 0.32631400 0.51684500 1.0
Te Te27 1 0.85934800 0.48228100 0.34442400 1.0
Te Te28 1 0.78468500 0.67726500 0.01354100 1.0
Te Te29 1 0.56845400 0.07105500 0.79544900 1.0
Te Te30 1 0.69646300 0.01016500 0.51088200 1.0
Te Te31 1 0.63368300 0.24245200 0.19012700 1.0
Te Te32 1 0.60167400 0.40331800 0.03568300 1.0
Te Te33 1 0.83164200 0.99960300 0.25228900 1.0
Te Te34 1 0.84890800 0.13906900 0.09743300 1.0
Te Te35 1 0.99409700 0.41220900 0.07924400 1.0
Au Au36 1 0.41855100 0.06808900 0.03837300 1.0
Au Au37 1 0.25481400 0.07703600 0.30759900 1.0
Au Au38 1 0.04432600 0.32367900 0.24651700 1.0
Au Au39 1 0.42638500 0.50886000 0.13207700 1.0
Au Au40 1 0.20758000 0.76420000 0.07639900 1.0
Au Au41 1 0.30824400 0.40766000 0.55941200 1.0
Au Au42 1 0.37792900 0.18575600 0.88126400 1.0
Au Au43 1 0.03859800 0.88233300 0.17987900 1.0
Au Au44 1 0.08937300 0.65251200 0.49140200 1.0
Au Au45 1 0.19781100 0.30172900 0.97819900 1.0
Au Au46 1 0.47232000 0.83133400 0.37697000 1.0
Au Au47 1 0.35341000 0.74017200 0.80463400 1.0
Au Au48 1 0.14665300 0.98677000 0.73911100 1.0
Au Au49 1 0.73551300 0.91340700 0.68720900 1.0
Au Au50 1 0.95035200 0.67148000 0.75560600 1.0
Au Au51 1 0.88360000 0.89908900 0.42843200 1.0
Au Au52 1 0.57249700 0.49835800 0.87064700 1.0
Au Au53 1 0.78303600 0.24032400 0.93620300 1.0
Au Au54 1 0.68487200 0.58559000 0.43965500 1.0
Au Au55 1 0.62105200 0.82143900 0.11943400 1.0
Au Au56 1 0.92868000 0.22601200 0.67592900 1.0
Au Au57 1 0.82974600 0.57201600 0.17646400 1.0
Au Au58 1 0.52292300 0.15749400 0.62227700 1.0
Au Au59 1 0.67544000 0.13925100 0.35633900 1.0
