NdB12
传统材料 TRAMP-ID: mp-1004756 · Space group: Fm-3m (#225)
Basic Information
Formula
NdB12
MP-ID
mp-1004756
Elements
2
Sites
13
Density
4.1881
g/cm³
Volume
108.63
ų
Cell a
5.3557
Å
Cell b
5.3557
Å
Cell c
5.3557
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
No
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 |
|---|---|---|---|
| 20.31 | 4.3729 | 87.7 | (1,1,1) |
| 23.49 | 3.7871 | 71.1 | (1,1,0) |
| 33.46 | 2.6779 | 19.9 | (2,1,1) |
| 33.46 | 2.6779 | 19.9 | (1,2,1) |
| 39.46 | 2.2837 | 100.0 | (2,1,0) |
| 41.29 | 2.1865 | 22.4 | (2,2,2) |
| 41.29 | 2.1865 | 7.5 | (0,2,0) |
| 48.05 | 1.8935 | 11.0 | (2,2,0) |
| 52.68 | 1.7376 | 5.4 | (2,2,3) |
| 52.68 | 1.7376 | 26.8 | (3,2,2) |
| 54.15 | 1.6936 | 18.5 | (3,2,1) |
| 54.15 | 1.6936 | 3.7 | (2,-1,1) |
| 59.82 | 1.5461 | 28.5 | (3,3,2) |
| 63.86 | 1.4576 | 12.1 | (3,3,3) |
| 63.86 | 1.4576 | 2.6 | (2,-1,2) |
| 70.31 | 1.3389 | 3.5 | (4,2,2) |
| 74.05 | 1.2803 | 22.8 | (4,3,2) |
| 74.05 | 1.2803 | 7.6 | (1,4,2) |
| 75.28 | 1.2624 | 16.1 | (4,3,3) |
| 75.28 | 1.2624 | 4.7 | (3,-1,0) |
| 80.14 | 1.1976 | 6.2 | (4,3,1) |
| 80.14 | 1.1976 | 3.1 | (1,4,3) |
| 83.74 | 1.1551 | 5.2 | (4,4,3) |
| 83.74 | 1.1551 | 2.2 | (4,0,1) |
Energy Properties
Formation Energy/atom
-0.21763
eV/atom
Energy/atom
-9.26180
eV/atom
Energy above Hull
0.0741
eV/atom
Uncorrected Energy
-9.2618
eV/atom
Volume/atom
8.36
ų
c/a Ratio
1.0000
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
B · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.923
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.631
Family
Binary Alloy
Matrix Element
B · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1004756
Reference Citation
The crystal structure and related material properties of NdB12 were obtained from the Materials Project database (MP-ID: mp-1004756, 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_NdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35572460
_cell_length_b 5.35572424
_cell_length_c 5.35572469
_cell_angle_alpha 59.99999718
_cell_angle_beta 59.99999938
_cell_angle_gamma 59.99999375
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdB12
_chemical_formula_sum 'Nd1 B12'
_cell_volume 108.62746860
_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
B B1 1 0.16308069 0.50000000 0.50000000 1.0
B B2 1 0.83691931 0.50000000 0.50000000 1.0
B B3 1 0.50000000 0.50000000 0.83691931 1.0
B B4 1 0.83691931 0.16308069 0.50000000 1.0
B B5 1 0.50000000 0.83691931 0.16308069 1.0
B B6 1 0.50000000 0.16308069 0.83691931 1.0
B B7 1 0.50000000 0.83691931 0.50000000 1.0
B B8 1 0.83691931 0.50000000 0.16308069 1.0
B B9 1 0.16308069 0.83691931 0.50000000 1.0
B B10 1 0.50000000 0.16308069 0.50000000 1.0
B B11 1 0.16308069 0.50000000 0.83691931 1.0
B B12 1 0.50000000 0.50000000 0.16308069 1.0
