Basic Information
Formula
Ho5NiSb2
MP-ID
mp-640383
Elements
3
Sites
32
Density
9.0113
g/cm³
Volume
830.60
ų
Cell a
7.9078
Å
Cell b
8.6924
Å
Cell c
12.0838
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 |
|---|---|---|---|
| 14.66 | 6.0419 | 1.2 | (0,0,2) |
| 24.51 | 3.6326 | 1.2 | (1,2,1) |
| 25.24 | 3.5282 | 2.1 | (0,2,2) |
| 25.83 | 3.4493 | 5.8 | (2,1,1) |
| 27.69 | 3.2220 | 32.1 | (1,2,2) |
| 28.88 | 3.0920 | 2.8 | (2,1,2) |
| 29.57 | 3.0209 | 3.7 | (0,0,4) |
| 30.57 | 2.9247 | 2.7 | (2,2,0) |
| 31.35 | 2.8535 | 1.1 | (0,1,4) |
| 31.47 | 2.8426 | 100.0 | (2,2,1) |
| 31.71 | 2.8220 | 67.1 | (1,0,4) |
| 31.71 | 2.8216 | 26.9 | (2,0,3) |
| 32.35 | 2.7675 | 86.6 | (1,2,3) |
| 32.92 | 2.7206 | 13.7 | (1,3,0) |
| 33.38 | 2.6841 | 4.7 | (1,1,4) |
| 33.77 | 2.6541 | 2.2 | (1,3,1) |
| 34.06 | 2.6325 | 56.1 | (2,2,2) |
| 34.32 | 2.6126 | 3.6 | (0,3,2) |
| 34.84 | 2.5754 | 33.7 | (3,0,1) |
| 35.59 | 2.5225 | 1.4 | (3,1,0) |
| 36.21 | 2.4807 | 6.6 | (1,3,2) |
| 36.21 | 2.4806 | 21.3 | (0,2,4) |
| 36.38 | 2.4693 | 1.1 | (3,1,1) |
| 37.22 | 2.4160 | 11.0 | (3,0,2) |
Energy Properties
Formation Energy/atom
-0.76584
eV/atom
Energy/atom
-5.39416
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.3129
eV/atom
Volume/atom
25.96
ų
c/a Ratio
1.5281
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.3560
μB
Mag. Ordering
FM
Mag. Sites
24
Magnetization/Volume
0.005240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 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
Ho-rich Multi-Component
Matrix Element
Ho · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640383
Reference Citation
The crystal structure and related material properties of Ho5NiSb2 were obtained from the Materials Project database (MP-ID: mp-640383, 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_Ho5NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90777468
_cell_length_b 8.69236289
_cell_length_c 12.08376576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5NiSb2
_chemical_formula_sum 'Ho20 Ni4 Sb8'
_cell_volume 830.60479380
_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
Ho Ho0 1 0.32140359 0.53797820 0.43322477 1.0
Ho Ho1 1 0.87195844 0.25000000 0.80802637 1.0
Ho Ho2 1 0.17859641 0.53797820 0.93322477 1.0
Ho Ho3 1 0.32140359 0.96202180 0.43322477 1.0
Ho Ho4 1 0.12804156 0.75000000 0.19197363 1.0
Ho Ho5 1 0.84104456 0.75000000 0.79532592 1.0
Ho Ho6 1 0.37195844 0.75000000 0.69197363 1.0
Ho Ho7 1 0.95505496 0.75000000 0.50075946 1.0
Ho Ho8 1 0.45505496 0.25000000 0.99924054 1.0
Ho Ho9 1 0.67859641 0.46202180 0.56677523 1.0
Ho Ho10 1 0.82140359 0.03797820 0.06677523 1.0
Ho Ho11 1 0.65895544 0.75000000 0.29532592 1.0
Ho Ho12 1 0.54494504 0.75000000 0.00075946 1.0
Ho Ho13 1 0.04494504 0.25000000 0.49924054 1.0
Ho Ho14 1 0.67859641 0.03797820 0.56677523 1.0
Ho Ho15 1 0.17859641 0.96202180 0.93322477 1.0
Ho Ho16 1 0.62804156 0.25000000 0.30802637 1.0
Ho Ho17 1 0.34104456 0.25000000 0.70467408 1.0
Ho Ho18 1 0.82140359 0.46202180 0.06677523 1.0
Ho Ho19 1 0.15895544 0.25000000 0.20467408 1.0
Ni Ni20 1 0.92602188 0.75000000 0.01123540 1.0
Ni Ni21 1 0.57397812 0.75000000 0.51123540 1.0
Ni Ni22 1 0.07397812 0.25000000 0.98876460 1.0
Ni Ni23 1 0.42602188 0.25000000 0.48876460 1.0
Sb Sb24 1 0.93337186 0.49264198 0.32664775 1.0
Sb Sb25 1 0.43337186 0.50735802 0.17335225 1.0
Sb Sb26 1 0.43337186 0.99264198 0.17335225 1.0
Sb Sb27 1 0.56662814 0.49264198 0.82664775 1.0
Sb Sb28 1 0.06662814 0.50735802 0.67335225 1.0
Sb Sb29 1 0.56662814 0.00735802 0.82664775 1.0
Sb Sb30 1 0.93337186 0.00735802 0.32664775 1.0
Sb Sb31 1 0.06662814 0.99264198 0.67335225 1.0
