NdCd2
传统材料 TRAMP-ID: mp-1008865 · Space group: P6/mmm (#191)
Basic Information
Formula
NdCd2
MP-ID
mp-1008865
Elements
2
Sites
3
Density
7.9881
g/cm³
Volume
76.72
ų
Cell a
5.0394
Å
Cell b
5.0394
Å
Cell c
3.4883
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.35 | 4.3643 | 4.1 | (1,-1,0,0) |
| 20.35 | 4.3643 | 2.1 | (1,0,-1,0) |
| 25.54 | 3.4883 | 10.6 | (0,0,0,1) |
| 32.87 | 2.7249 | 99.4 | (1,-1,0,-1) |
| 32.87 | 2.7249 | 100.0 | (1,-1,0,1) |
| 32.87 | 2.7249 | 50.0 | (1,0,-1,-1) |
| 32.87 | 2.7249 | 49.7 | (1,0,-1,1) |
| 35.63 | 2.5197 | 83.4 | (1,-2,1,0) |
| 35.63 | 2.5197 | 83.4 | (2,-1,-1,0) |
| 35.63 | 2.5197 | 83.4 | (1,1,-2,0) |
| 44.35 | 2.0426 | 4.5 | (1,-2,1,1) |
| 44.35 | 2.0426 | 2.2 | (2,-1,-1,-1) |
| 44.35 | 2.0426 | 2.2 | (1,1,-2,-1) |
| 44.35 | 2.0426 | 4.5 | (2,-1,-1,1) |
| 49.25 | 1.8500 | 15.8 | (2,-2,0,-1) |
| 49.25 | 1.8500 | 15.8 | (0,2,-2,-1) |
| 49.25 | 1.8500 | 15.7 | (2,-2,0,1) |
| 49.25 | 1.8500 | 15.7 | (0,2,-2,1) |
| 49.26 | 1.8500 | 15.7 | (2,0,-2,-1) |
| 49.26 | 1.8500 | 15.8 | (2,0,-2,1) |
| 52.46 | 1.7442 | 26.9 | (0,0,0,2) |
| 62.26 | 1.4912 | 15.3 | (2,-3,1,-1) |
| 62.26 | 1.4912 | 15.4 | (2,-3,1,1) |
| 62.26 | 1.4912 | 7.6 | (3,-2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.31397
eV/atom
Energy/atom
-2.54336
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.6088
eV/atom
Volume/atom
25.57
ų
c/a Ratio
0.6922
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1104
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001440
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Cd · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008865
Reference Citation
The crystal structure and related material properties of NdCd2 were obtained from the Materials Project database (MP-ID: mp-1008865, 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_NdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03941869
_cell_length_b 5.03944000
_cell_length_c 3.48832687
_cell_angle_alpha 89.99999951
_cell_angle_beta 90.00005683
_cell_angle_gamma 120.00015615
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCd2
_chemical_formula_sum 'Nd1 Cd2'
_cell_volume 76.72022064
_cell_formula_units_Z 1
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 0.00000000 0.00000000 1.0
Cd Cd1 1 0.66666630 0.33333365 0.50031003 1.0
Cd Cd2 1 0.33333370 0.66666635 0.49968997 1.0
