NdCuTeO
Elasticity Data ELAMP-ID: mp-974307 · Space group: P4/nmm (#129)
Basic Information
Formula
NdCuTeO
MP-ID
mp-974307
Elements
4
Sites
8
Density
7.2975
g/cm³
Volume
159.92
ų
Cell a
4.1229
Å
Cell b
4.1229
Å
Cell c
9.4076
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 28.79 | 3.1005 | 100.0 | (1,0,2) |
| 30.67 | 2.9154 | 24.1 | (1,1,0) |
| 32.14 | 2.7847 | 13.7 | (1,1,1) |
| 35.98 | 2.4959 | 17.5 | (1,0,3) |
| 36.25 | 2.4780 | 24.4 | (1,1,2) |
| 38.27 | 2.3519 | 1.4 | (0,0,4) |
| 42.33 | 2.1352 | 3.4 | (1,1,3) |
| 43.92 | 2.0615 | 34.0 | (2,0,0) |
| 44.34 | 2.0429 | 7.0 | (1,0,4) |
| 48.38 | 1.8815 | 7.0 | (0,0,5) |
| 49.81 | 1.8305 | 24.0 | (1,1,4) |
| 53.37 | 1.7167 | 35.6 | (2,1,2) |
| 58.03 | 1.5894 | 8.8 | (2,1,3) |
| 58.37 | 1.5809 | 5.5 | (1,1,5) |
| 58.90 | 1.5679 | 1.8 | (0,0,6) |
| 59.64 | 1.5503 | 1.8 | (2,0,4) |
| 63.48 | 1.4655 | 1.4 | (1,0,6) |
| 63.86 | 1.4577 | 10.7 | (2,2,0) |
| 64.18 | 1.4511 | 4.6 | (2,1,4) |
| 67.39 | 1.3897 | 10.2 | (2,0,5) |
| 71.52 | 1.3192 | 7.3 | (3,0,2) |
| 72.50 | 1.3038 | 4.5 | (3,1,0) |
| 73.30 | 1.2914 | 2.6 | (3,1,1) |
| 74.22 | 1.2778 | 6.2 | (1,0,7) |
Energy Properties
Formation Energy/atom
-1.96914
eV/atom
Energy/atom
-6.20880
eV/atom
Energy above Hull
0.0742
eV/atom
Uncorrected Energy
-6.0371
eV/atom
Volume/atom
19.99
ų
c/a Ratio
2.2818
Electronic Properties
Metallic
Non-metal
Band Gap
1.476
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
73.474
GPa
GVRH
16.667
GPa
Young's Modulus E
46.486
GPa
Poisson Ratio ν
0.395
Pugh Ratio K/G
4.408
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
8.765
Lame λ
62.363
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
8.7650
Homogeneous Poisson ν
0.3950
Debye Temperature
223.4
K
Sound Velocity
1,709.5
m/s
Homogeneity
0.3950
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974307
Reference Citation
The crystal structure and related material properties of NdCuTeO were obtained from the Materials Project database (MP-ID: mp-974307, 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_NdCuTeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12293200
_cell_length_b 4.12293200
_cell_length_c 9.40757200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCuTeO
_chemical_formula_sum 'Nd2 Cu2 Te2 O2'
_cell_volume 159.91525496
_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
Nd Nd0 1 0.00000000 0.50000000 0.37673200 1.0
Nd Nd1 1 0.50000000 0.00000000 0.62326800 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.50000000 0.00000000 0.17954600 1.0
Te Te5 1 0.00000000 0.50000000 0.82045400 1.0
O O6 1 0.00000000 0.00000000 0.50000000 1.0
O O7 1 0.50000000 0.50000000 0.50000000 1.0
