NdB4
传统材料 TRAMP-ID: mp-995182 · Space group: Immm (#71)
Basic Information
Formula
NdB4
MP-ID
mp-995182
Elements
2
Sites
5
Density
4.6153
g/cm³
Volume
67.46
ų
Cell a
4.7089
Å
Cell b
4.7089
Å
Cell c
4.7089
Å
α Angle
134.88
°
β Angle
106.41
°
γ Angle
90.68
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
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 |
|---|---|---|---|
| 20.69 | 4.2936 | 100.0 | (1,0,0) |
| 26.94 | 3.3100 | 32.7 | (1,1,-1) |
| 28.14 | 3.1713 | 41.1 | (0,1,0) |
| 29.36 | 3.0423 | 70.3 | (0,0,1) |
| 31.73 | 2.8204 | 19.1 | (1,-1,1) |
| 40.26 | 2.2399 | 45.3 | (1,1,0) |
| 42.09 | 2.1468 | 20.3 | (2,0,0) |
| 42.91 | 2.1075 | 41.3 | (1,0,1) |
| 44.07 | 2.0550 | 21.0 | (2,1,-1) |
| 48.33 | 1.8832 | 17.7 | (1,2,-1) |
| 50.46 | 1.8087 | 15.0 | (2,-1,1) |
| 50.53 | 1.8064 | 8.4 | (1,-1,-1) |
| 55.06 | 1.6679 | 6.3 | (1,-1,2) |
| 55.16 | 1.6651 | 15.6 | (0,1,1) |
| 55.53 | 1.6550 | 3.0 | (2,2,-2) |
| 58.18 | 1.5857 | 7.7 | (0,2,0) |
| 58.98 | 1.5662 | 13.8 | (2,1,0) |
| 60.90 | 1.5212 | 6.1 | (0,0,2) |
| 62.34 | 1.4895 | 12.8 | (2,0,1) |
| 64.05 | 1.4538 | 9.3 | (2,2,-1) |
| 65.18 | 1.4312 | 4.2 | (3,0,0) |
| 65.38 | 1.4274 | 6.0 | (3,1,-1) |
| 66.28 | 1.4102 | 1.9 | (2,-2,2) |
| 67.80 | 1.3822 | 9.8 | (1,1,1) |
Energy Properties
Formation Energy/atom
0.49118
eV/atom
Energy/atom
-11.26951
eV/atom
Energy above Hull
1.1228
eV/atom
Uncorrected Energy
-5.7359
eV/atom
Volume/atom
13.49
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
0.0002
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
B · 0.800
Element Family
N/A
Solute Fraction
0.200
Interstitial Fraction
0.800
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.524
Family
Binary Alloy
Matrix Element
B · 0.800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-995182
Reference Citation
The crystal structure and related material properties of NdB4 were obtained from the Materials Project database (MP-ID: mp-995182, 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_NdB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70894211
_cell_length_b 4.70894211
_cell_length_c 4.70894211
_cell_angle_alpha 134.88468970
_cell_angle_beta 106.41016387
_cell_angle_gamma 90.67645574
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdB4
_chemical_formula_sum 'Nd1 B4'
_cell_volume 67.45618641
_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 0.51972000 0.37174700 0.14797300 1.0
B B2 1 0.22377400 0.37174700 0.85202700 1.0
B B3 1 0.48028000 0.62825300 0.85202700 1.0
B B4 1 0.77622600 0.62825300 0.14797300 1.0
