Basic Information
Formula
Nd6Cd23As
MP-ID
mp-3293464
Elements
3
Sites
30
Density
8.3294
g/cm³
Volume
702.90
ų
Cell a
9.9801
Å
Cell b
9.9801
Å
Cell c
9.9801
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 12.54 | 7.0570 | 2.7 | (1,1,0) |
| 25.24 | 3.5285 | 1.4 | (2,2,0) |
| 27.55 | 3.2380 | 3.4 | (3,1,1) |
| 28.28 | 3.1560 | 8.0 | (3,2,1) |
| 31.04 | 2.8810 | 13.9 | (3,1,0) |
| 32.98 | 2.7163 | 59.7 | (3,0,0) |
| 36.00 | 2.4950 | 20.0 | (4,2,2) |
| 36.00 | 2.4950 | 100.0 | (2,0,-2) |
| 37.71 | 2.3857 | 13.2 | (4,1,2) |
| 38.26 | 2.3523 | 14.5 | (4,1,1) |
| 40.42 | 2.2316 | 4.8 | (3,2,-1) |
| 41.98 | 2.1524 | 1.6 | (4,1,0) |
| 41.98 | 2.1524 | 7.9 | (3,-1,-1) |
| 42.48 | 2.1278 | 8.6 | (4,2,0) |
| 45.92 | 1.9764 | 4.0 | (4,3,0) |
| 49.61 | 1.8375 | 6.5 | (5,1,1) |
| 51.82 | 1.7643 | 9.1 | (4,4,0) |
| 53.11 | 1.7243 | 3.8 | (5,2,0) |
| 53.54 | 1.7116 | 1.6 | (4,-1,-1) |
| 55.22 | 1.6634 | 13.9 | (6,3,3) |
| 56.46 | 1.6298 | 2.4 | (6,3,2) |
| 56.46 | 1.6298 | 7.3 | (4,1,-2) |
| 58.49 | 1.5780 | 1.3 | (4,6,2) |
| 59.69 | 1.5492 | 7.0 | (6,2,1) |
Energy Properties
Formation Energy/atom
-0.41712
eV/atom
Energy/atom
-22.20479
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2048
eV/atom
Volume/atom
23.43
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
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
Cd · 0.767
Element Family
N/A
Solute Fraction
0.233
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.678
Family
Cd-rich Multi-Component
Matrix Element
Cd · 0.767
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293464
Reference Citation
The crystal structure and related material properties of Nd6Cd23As were obtained from the Materials Project database (MP-ID: mp-3293464, 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_Nd6Cd23As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98013606
_cell_length_b 9.98013551
_cell_length_c 9.98013525
_cell_angle_alpha 59.99999762
_cell_angle_beta 59.99999945
_cell_angle_gamma 59.99999967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6Cd23As
_chemical_formula_sum 'Nd6 Cd23 As1'
_cell_volume 702.90125481
_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 0.79161484 0.79161484 0.20838516 1.0
Nd Nd1 1 0.20838516 0.79161484 0.20838516 1.0
Nd Nd2 1 0.79161484 0.20838516 0.20838516 1.0
Nd Nd3 1 0.20838516 0.20838516 0.79161484 1.0
Nd Nd4 1 0.79161484 0.20838516 0.79161484 1.0
Nd Nd5 1 0.20838516 0.79161484 0.79161484 1.0
Cd Cd6 1 0.83214573 0.83214573 0.50356380 1.0
Cd Cd7 1 0.83214573 0.50356380 0.83214573 1.0
Cd Cd8 1 0.50356380 0.83214573 0.83214573 1.0
Cd Cd9 1 0.83214573 0.83214573 0.83214573 1.0
Cd Cd10 1 0.16785427 0.16785427 0.49643620 1.0
Cd Cd11 1 0.16785427 0.49643620 0.16785427 1.0
Cd Cd12 1 0.49643620 0.16785427 0.16785427 1.0
Cd Cd13 1 0.16785427 0.16785427 0.16785427 1.0
Cd Cd14 1 0.62254801 0.62254801 0.13235596 1.0
Cd Cd15 1 0.62254801 0.13235596 0.62254801 1.0
Cd Cd16 1 0.13235596 0.62254801 0.62254801 1.0
Cd Cd17 1 0.62254801 0.62254801 0.62254801 1.0
Cd Cd18 1 0.37745199 0.37745199 0.86764404 1.0
Cd Cd19 1 0.37745199 0.86764404 0.37745199 1.0
Cd Cd20 1 0.86764404 0.37745199 0.37745199 1.0
Cd Cd21 1 0.37745199 0.37745199 0.37745199 1.0
Cd Cd22 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd23 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd24 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd25 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd26 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd27 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd28 1 0.50000000 0.50000000 0.50000000 1.0
As As29 1 0.00000000 0.00000000 0.00000000 1.0
