Basic Information
Formula
Nd5CoSb2
MP-ID
mp-3293231
Elements
3
Sites
32
Density
7.2801
g/cm³
Volume
933.96
ų
Cell a
8.2771
Å
Cell b
8.9382
Å
Cell c
12.6241
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 21.47 | 4.1386 | 1.5 | (2,0,0) |
| 24.40 | 3.6474 | 1.8 | (0,2,2) |
| 24.73 | 3.5996 | 3.6 | (2,1,1) |
| 26.71 | 3.3377 | 21.6 | (1,2,2) |
| 27.64 | 3.2275 | 2.1 | (2,1,2) |
| 28.28 | 3.1560 | 4.1 | (0,0,4) |
| 29.41 | 3.0365 | 5.8 | (2,2,0) |
| 30.27 | 2.9523 | 100.0 | (2,2,1) |
| 30.29 | 2.9507 | 21.6 | (2,0,3) |
| 30.31 | 2.9489 | 62.4 | (1,0,4) |
| 31.13 | 2.8732 | 82.0 | (1,2,3) |
| 31.92 | 2.8033 | 8.5 | (1,3,0) |
| 31.96 | 2.8004 | 1.7 | (1,1,4) |
| 32.72 | 2.7367 | 1.1 | (1,3,1) |
| 32.73 | 2.7364 | 49.1 | (2,2,2) |
| 33.24 | 2.6954 | 24.0 | (3,0,1) |
| 33.25 | 2.6943 | 1.7 | (0,3,2) |
| 34.01 | 2.6363 | 1.7 | (3,1,0) |
| 34.80 | 2.5780 | 18.2 | (0,2,4) |
| 35.02 | 2.5620 | 4.9 | (1,3,2) |
| 35.51 | 2.5281 | 13.7 | (3,0,2) |
| 35.78 | 2.5096 | 1.5 | (2,0,4) |
| 36.51 | 2.4614 | 3.8 | (1,2,4) |
| 36.95 | 2.4327 | 9.9 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.77458
eV/atom
Energy/atom
-27.24169
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.2417
eV/atom
Volume/atom
29.19
ų
c/a Ratio
1.5252
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5626
μB
Mag. Ordering
FiM
Mag. Sites
24
Magnetization/Volume
0.000600
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.600
Family
Nd-rich Multi-Component
Matrix Element
Nd · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293231
Reference Citation
The crystal structure and related material properties of Nd5CoSb2 were obtained from the Materials Project database (MP-ID: mp-3293231, 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_Nd5CoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27712038
_cell_length_b 8.93816996
_cell_length_c 12.62406091
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5CoSb2
_chemical_formula_sum 'Nd20 Co4 Sb8'
_cell_volume 933.95717174
_cell_formula_units_Z 4
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 0.14791272 0.75000000 0.20057657 1.0
Nd Nd1 1 0.64791272 0.25000000 0.29942343 1.0
Nd Nd2 1 0.85208728 0.25000000 0.79942343 1.0
Nd Nd3 1 0.35208728 0.75000000 0.70057657 1.0
Nd Nd4 1 0.45676699 0.75000000 0.99642761 1.0
Nd Nd5 1 0.95676699 0.25000000 0.50357239 1.0
Nd Nd6 1 0.54323301 0.25000000 0.00357239 1.0
Nd Nd7 1 0.04323301 0.75000000 0.49642761 1.0
Nd Nd8 1 0.62415934 0.75000000 0.30276139 1.0
Nd Nd9 1 0.12415934 0.25000000 0.19723861 1.0
Nd Nd10 1 0.37584066 0.25000000 0.69723861 1.0
Nd Nd11 1 0.87584066 0.75000000 0.80276139 1.0
Nd Nd12 1 0.81824259 0.96897211 0.06320651 1.0
Nd Nd13 1 0.31824259 0.03102789 0.43679349 1.0
Nd Nd14 1 0.18175741 0.46897211 0.93679349 1.0
Nd Nd15 1 0.68175741 0.53102789 0.56320651 1.0
Nd Nd16 1 0.18175741 0.03102789 0.93679349 1.0
Nd Nd17 1 0.68175741 0.96897211 0.56320651 1.0
Nd Nd18 1 0.81824259 0.53102789 0.06320651 1.0
Nd Nd19 1 0.31824259 0.46897211 0.43679349 1.0
Co Co20 1 0.44732464 0.75000000 0.49069129 1.0
Co Co21 1 0.94732464 0.25000000 0.00930871 1.0
Co Co22 1 0.55267536 0.25000000 0.50930871 1.0
Co Co23 1 0.05267536 0.75000000 0.99069129 1.0
Sb Sb24 1 0.92333215 0.99413172 0.32730709 1.0
Sb Sb25 1 0.42333215 0.00586828 0.17269291 1.0
Sb Sb26 1 0.07666785 0.49413172 0.67269291 1.0
Sb Sb27 1 0.57666785 0.50586828 0.82730709 1.0
Sb Sb28 1 0.07666785 0.00586828 0.67269291 1.0
Sb Sb29 1 0.57666785 0.99413172 0.82730709 1.0
Sb Sb30 1 0.92333215 0.50586828 0.32730709 1.0
Sb Sb31 1 0.42333215 0.49413172 0.17269291 1.0
