Basic Information
Formula
Nd2Ni5B4
MP-ID
mp-31029
Elements
3
Sites
11
Density
7.6578
g/cm³
Volume
135.57
ų
Cell a
5.0756
Å
Cell b
5.4956
Å
Cell c
6.1122
Å
α Angle
70.79
°
β Angle
65.47
°
γ Angle
62.50
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 16.18 | 5.4795 | 1.8 | (0,0,1) |
| 21.99 | 4.0420 | 54.7 | (1,1,0) |
| 22.44 | 3.9615 | 5.1 | (0,1,1) |
| 30.30 | 2.9501 | 69.2 | (1,1,2) |
| 32.82 | 2.7289 | 19.0 | (1,0,2) |
| 32.82 | 2.7289 | 19.0 | (1,1,-1) |
| 32.90 | 2.7220 | 100.0 | (1,-1,0) |
| 34.83 | 2.5758 | 60.8 | (0,1,2) |
| 35.26 | 2.5454 | 53.6 | (1,-1,1) |
| 35.37 | 2.5378 | 5.3 | (2,1,1) |
| 37.44 | 2.4018 | 44.1 | (0,2,0) |
| 38.27 | 2.3517 | 23.8 | (0,2,1) |
| 38.42 | 2.3428 | 19.2 | (1,2,2) |
| 39.12 | 2.3028 | 81.9 | (2,1,2) |
| 40.19 | 2.2439 | 3.0 | (2,0,1) |
| 40.59 | 2.2227 | 81.0 | (0,1,-2) |
| 42.29 | 2.1369 | 56.1 | (2,2,2) |
| 43.64 | 2.0739 | 2.7 | (0,2,-1) |
| 44.54 | 2.0342 | 48.7 | (1,1,3) |
| 44.85 | 2.0210 | 73.3 | (2,2,0) |
| 45.81 | 1.9807 | 7.5 | (0,2,2) |
| 49.60 | 1.8379 | 1.1 | (1,2,3) |
| 50.34 | 1.8127 | 8.6 | (0,1,3) |
| 50.48 | 1.8078 | 1.0 | (2,2,3) |
Energy Properties
Formation Energy/atom
-0.46876
eV/atom
Energy/atom
-6.39190
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.9516
eV/atom
Volume/atom
12.32
ų
c/a Ratio
1.2042
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Ni · 0.455
Element Family
N/A
Solute Fraction
0.545
Interstitial Fraction
0.364
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.659
Family
Ni-based Alloy
Matrix Element
Ni · 0.455
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31029
Reference Citation
The crystal structure and related material properties of Nd2Ni5B4 were obtained from the Materials Project database (MP-ID: mp-31029, 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_Nd2Ni5B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07558538
_cell_length_b 5.49561369
_cell_length_c 6.11221322
_cell_angle_alpha 70.79440544
_cell_angle_beta 65.46806109
_cell_angle_gamma 62.49764247
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ni5B4
_chemical_formula_sum 'Nd2 Ni5 B4'
_cell_volume 135.56898687
_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 0.72572073 0.19764132 0.35091623 1.0
Nd Nd1 1 0.27427927 0.80235868 0.64908377 1.0
Ni Ni2 1 0.32937952 0.71995217 0.12775949 1.0
Ni Ni3 1 0.67062048 0.28004783 0.87224051 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.82290981 0.71995217 0.12775949 1.0
Ni Ni6 1 0.17709019 0.28004783 0.87224051 1.0
B B7 1 0.59859624 0.94301042 0.85979709 1.0
B B8 1 0.40140376 0.05698958 0.14020291 1.0
B B9 1 0.22111924 0.39718321 0.16057830 1.0
B B10 1 0.77888076 0.60281679 0.83942170 1.0
