AlCuTe2
弹性数据 ELAMP-ID: mp-8017 · Space group: I-42d (#122)
Basic Information
Formula
AlCuTe2
MP-ID
mp-8017
Elements
3
Sites
8
Density
5.2498
g/cm³
Volume
218.71
ų
Cell a
6.0346
Å
Cell b
6.0346
Å
Cell c
7.3674
Å
α Angle
114.18
°
β Angle
114.18
°
γ Angle
90.00
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 16.44 | 5.3923 | 5.0 | (1,0,-1) |
| 25.61 | 3.4785 | 100.0 | (1,-1,1) |
| 29.61 | 3.0173 | 10.9 | (2,0,-1) |
| 29.75 | 3.0030 | 5.5 | (0,0,2) |
| 42.36 | 2.1336 | 21.4 | (2,2,-2) |
| 42.47 | 2.1285 | 31.9 | (2,0,-3) |
| 42.47 | 2.1285 | 10.6 | (2,0,1) |
| 50.16 | 1.8187 | 19.3 | (1,-3,0) |
| 50.16 | 1.8187 | 11.6 | (1,-3,2) |
| 50.35 | 1.8124 | 7.7 | (1,-1,-3) |
| 50.35 | 1.8124 | 7.7 | (1,1,2) |
| 52.62 | 1.7393 | 2.2 | (2,-2,-2) |
| 52.62 | 1.7393 | 2.2 | (2,2,0) |
| 61.46 | 1.5087 | 3.4 | (0,4,-2) |
| 61.46 | 1.5087 | 3.4 | (4,0,-2) |
| 61.79 | 1.5015 | 3.4 | (0,0,4) |
| 67.70 | 1.3841 | 6.1 | (3,3,-4) |
| 67.85 | 1.3813 | 4.6 | (3,-1,-4) |
| 67.85 | 1.3813 | 3.1 | (1,3,-5) |
| 67.85 | 1.3813 | 4.6 | (1,-3,4) |
| 69.68 | 1.3494 | 1.4 | (4,-2,-1) |
| 77.56 | 1.2308 | 6.8 | (2,-4,-1) |
| 77.56 | 1.2308 | 5.1 | (4,2,-1) |
| 77.56 | 1.2308 | 1.7 | (4,-2,1) |
Energy Properties
Formation Energy/atom
-0.42519
eV/atom
Energy/atom
-17.52853
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.5285
eV/atom
Volume/atom
27.34
ų
c/a Ratio
1.2209
Electronic Properties
Metallic
Non-metal
Band Gap
1.047
eV
Direct Gap
Yes
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
49.905
GPa
GVRH
24.581
GPa
Young's Modulus E
63.343
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.030
Vickers Hardness Est.
2.685
GPa
Ductility
Brittle
Anisotropy
0.652
Lame λ
33.518
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6520
Homogeneous Poisson ν
0.2880
Debye Temperature
372.7
K
Sound Velocity
2,413.5
m/s
Homogeneity
0.2880
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8017
Reference Citation
The crystal structure and related material properties of AlCuTe2 were obtained from the Materials Project database (MP-ID: mp-8017, 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_AlCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03458634
_cell_length_b 6.03458670
_cell_length_c 7.36743748
_cell_angle_alpha 114.17621995
_cell_angle_beta 114.17623458
_cell_angle_gamma 89.99999776
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuTe2
_chemical_formula_sum 'Al2 Cu2 Te4'
_cell_volume 218.71279784
_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
Al Al0 1 0.75000000 0.25000000 0.50000000 1.0
Al Al1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu3 1 -0.00000000 0.00000000 0.00000000 1.0
Te Te4 1 0.36664375 0.37500000 0.25000000 1.0
Te Te5 1 0.12500000 0.63335625 0.75000000 1.0
Te Te6 1 0.62500000 0.11664375 0.75000000 1.0
Te Te7 1 0.88335625 0.87500000 0.25000000 1.0
