ErNi7B3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-31130 · Space group: I4_1/amd (#141)
Basic Information
Formula
ErNi7B3
MP-ID
mp-31130
Elements
3
Sites
44
Density
8.9453
g/cm³
Volume
453.35
ų
Cell a
9.4682
Å
Cell b
9.4682
Å
Cell c
9.4682
Å
α Angle
132.45
°
β Angle
132.45
°
γ Angle
69.52
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 12.92 | 6.8535 | 4.8 | (1,0,-1) |
| 20.02 | 4.4349 | 33.6 | (2,0,-1) |
| 20.71 | 4.2897 | 3.5 | (2,1,-2) |
| 22.87 | 3.8893 | 3.3 | (2,2,-2) |
| 23.30 | 3.8171 | 22.2 | (1,-1,1) |
| 26.73 | 3.3348 | 8.9 | (2,-1,-1) |
| 31.04 | 2.8813 | 13.6 | (3,2,-3) |
| 31.37 | 2.8516 | 6.5 | (3,0,-2) |
| 32.88 | 2.7243 | 1.5 | (3,1,-3) |
| 35.75 | 2.5114 | 29.1 | (2,-1,-2) |
| 38.52 | 2.3372 | 2.5 | (3,3,-4) |
| 39.07 | 2.3057 | 88.3 | (3,-1,-2) |
| 39.17 | 2.2997 | 19.5 | (4,1,-3) |
| 39.44 | 2.2845 | 2.4 | (3,0,-3) |
| 40.69 | 2.2174 | 93.6 | (4,0,-2) |
| 42.13 | 2.1448 | 9.8 | (4,2,-4) |
| 42.36 | 2.1339 | 75.1 | (4,3,-4) |
| 44.15 | 2.0511 | 21.7 | (4,0,-3) |
| 46.08 | 1.9698 | 37.9 | (4,1,-4) |
| 46.32 | 1.9603 | 100.0 | (4,-1,-2) |
| 46.71 | 1.9447 | 2.7 | (4,4,-4) |
| 47.65 | 1.9086 | 40.8 | (2,-2,2) |
| 49.58 | 1.8386 | 1.8 | (3,-2,-2) |
| 51.74 | 1.7669 | 8.4 | (5,1,-4) |
Energy Properties
Formation Energy/atom
-0.43015
eV/atom
Energy/atom
-6.34531
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.3453
eV/atom
Volume/atom
10.30
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
0.0158
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.636
Element Family
3d-TM
Solute Fraction
0.364
Interstitial Fraction
0.273
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8600
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1498
J/mol·K
Ω Parameter
0.3922
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2116
smaller = more stable mixing
VEC
8.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.711
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7828
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.762
Family
Ni-based Alloy
Matrix Element
Ni · 0.636
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31130
Reference Citation
The crystal structure and related material properties of ErNi7B3 were obtained from the Materials Project database (MP-ID: mp-31130, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_ErNi7B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46823357
_cell_length_b 9.46823357
_cell_length_c 9.46823357
_cell_angle_alpha 132.44962689
_cell_angle_beta 132.44962689
_cell_angle_gamma 69.51981043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNi7B3
_chemical_formula_sum 'Er4 Ni28 B12'
_cell_volume 453.34749877
_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
Er Er0 1 0.21585000 0.21585000 0.00000000 1.0
Er Er1 1 0.96585000 0.46585000 0.50000000 1.0
Er Er2 1 0.53415000 0.03415000 0.50000000 1.0
Er Er3 1 0.78415000 0.78415000 0.00000000 1.0
Ni Ni4 1 0.31234700 0.31234700 0.62469500 1.0
Ni Ni5 1 0.31234700 0.68765300 0.00000000 1.0
Ni Ni6 1 0.68765300 0.31234700 0.00000000 1.0
Ni Ni7 1 0.43765300 0.93765300 0.87530500 1.0
Ni Ni8 1 0.18147000 0.89319700 0.28827200 1.0
Ni Ni9 1 0.64319700 0.85492500 0.21172800 1.0
Ni Ni10 1 0.64319700 0.43147000 0.78827200 1.0
Ni Ni11 1 0.06234700 0.56234700 0.12469500 1.0
Ni Ni12 1 0.14507500 0.35680300 0.78827200 1.0
Ni Ni13 1 0.10680300 0.39507500 0.28827200 1.0
Ni Ni14 1 0.10680300 0.81853000 0.71172800 1.0
Ni Ni15 1 0.60492500 0.89319700 0.71172800 1.0
Ni Ni16 1 0.21863600 0.05638100 0.16225500 1.0
Ni Ni17 1 0.80638100 0.14412600 0.33774500 1.0
Ni Ni18 1 0.80638100 0.46863600 0.66225500 1.0
Ni Ni19 1 0.53136400 0.19361900 0.33774500 1.0
Ni Ni20 1 0.85587400 0.19361900 0.66225500 1.0
Ni Ni21 1 0.94361900 0.10587400 0.16225500 1.0
Ni Ni22 1 0.94361900 0.78136400 0.83774500 1.0
Ni Ni23 1 0.89412600 0.05638100 0.83774500 1.0
Ni Ni24 1 0.43765300 0.56234700 0.50000000 1.0
Ni Ni25 1 0.68765300 0.68765300 0.37530500 1.0
Ni Ni26 1 0.37500000 0.62500000 0.75000000 1.0
Ni Ni27 1 0.37500000 0.12500000 0.75000000 1.0
Ni Ni28 1 0.37500000 0.62500000 0.25000000 1.0
Ni Ni29 1 0.87500000 0.62500000 0.25000000 1.0
Ni Ni30 1 0.56853000 0.35680300 0.21172800 1.0
Ni Ni31 1 0.06234700 0.93765300 0.50000000 1.0
B B32 1 0.37500000 0.91513200 0.04013200 1.0
B B33 1 0.66513200 0.12500000 0.04013200 1.0
B B34 1 0.08486800 0.62500000 0.95986800 1.0
B B35 1 0.87500000 0.33486800 0.95986800 1.0
B B36 1 0.66513200 0.62500000 0.54013200 1.0
B B37 1 0.87500000 0.91513200 0.54013200 1.0
B B38 1 0.55851900 0.55851900 0.00000000 1.0
B B39 1 0.30851900 0.80851900 0.50000000 1.0
B B40 1 0.19148100 0.69148100 0.50000000 1.0
B B41 1 0.44148100 0.44148100 0.00000000 1.0
B B42 1 0.37500000 0.33486800 0.45986800 1.0
B B43 1 0.08486800 0.12500000 0.45986800 1.0
