YCuTe2
弹性数据 ELAMP-ID: mp-945184 · Space group: P2/m (#10)
Basic Information
Formula
YCuTe2
MP-ID
mp-945184
Elements
3
Sites
8
Density
6.0285
g/cm³
Volume
224.57
ų
Cell a
4.3388
Å
Cell b
6.9075
Å
Cell c
7.4944
Å
α Angle
88.97
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 11.81 | 7.4932 | 4.0 | (0,0,1) |
| 12.82 | 6.9063 | 3.4 | (0,1,0) |
| 17.30 | 5.1245 | 7.2 | (0,1,1) |
| 20.47 | 4.3388 | 5.6 | (1,0,0) |
| 23.70 | 3.7548 | 6.7 | (1,0,1) |
| 23.75 | 3.7466 | 4.2 | (0,0,2) |
| 24.23 | 3.6740 | 2.5 | (1,1,0) |
| 25.80 | 3.4532 | 19.4 | (0,2,0) |
| 26.87 | 3.3184 | 45.5 | (0,1,2) |
| 26.93 | 3.3113 | 2.7 | (1,1,1) |
| 27.13 | 3.2864 | 100.0 | (1,1,-1) |
| 28.26 | 3.1578 | 1.6 | (0,2,1) |
| 28.66 | 3.1149 | 2.1 | (0,2,-1) |
| 31.55 | 2.8357 | 1.3 | (1,0,2) |
| 34.35 | 2.6107 | 3.5 | (1,1,-2) |
| 35.02 | 2.5623 | 20.2 | (0,2,2) |
| 35.15 | 2.5532 | 21.8 | (1,2,1) |
| 35.48 | 2.5304 | 33.4 | (1,2,-1) |
| 35.68 | 2.5167 | 11.4 | (0,2,-2) |
| 35.96 | 2.4977 | 1.3 | (0,0,3) |
| 39.13 | 2.3021 | 9.5 | (0,3,0) |
| 40.90 | 2.2063 | 2.6 | (1,2,2) |
| 41.63 | 2.1694 | 30.2 | (2,0,0) |
| 41.73 | 2.1647 | 59.5 | (1,0,3) |
Energy Properties
Formation Energy/atom
-1.09941
eV/atom
Energy/atom
-5.32314
eV/atom
Energy above Hull
0.0129
eV/atom
Uncorrected Energy
-21.5618
eV/atom
Volume/atom
28.07
ų
c/a Ratio
1.7273
Electronic Properties
Metallic
Non-metal
Band Gap
0.147
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
42.341
GPa
GVRH
20.022
GPa
Young's Modulus E
51.887
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.115
Vickers Hardness Est.
1.807
GPa
Ductility
Brittle
Anisotropy
1.831
Lame λ
28.993
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
1.8310
Homogeneous Poisson ν
0.2960
Debye Temperature
276.5
K
Sound Velocity
2,034.5
m/s
Homogeneity
0.2960
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-945184
Reference Citation
The crystal structure and related material properties of YCuTe2 were obtained from the Materials Project database (MP-ID: mp-945184, 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_YCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33881407
_cell_length_b 6.90745492
_cell_length_c 7.49442104
_cell_angle_alpha 88.96898503
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuTe2
_chemical_formula_sum 'Y2 Cu2 Te4'
_cell_volume 224.57265331
_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
Y Y0 1 0.00000000 -0.00000000 -0.00000000 1.0
Y Y1 1 0.50000000 -0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.64578276 0.84023096 1.0
Cu Cu3 1 0.50000000 0.35421724 0.15976904 1.0
Te Te4 1 0.00000000 0.26301735 0.33335769 1.0
Te Te5 1 0.50000000 0.26066058 0.82522629 1.0
Te Te6 1 0.50000000 0.73933942 0.17477371 1.0
Te Te7 1 0.00000000 0.73698265 0.66664231 1.0
