Er3Cu6Ni7B2
高熵材料 HEAMP-ID: mp-3295952 · Space group: Cmmm (#65)
Basic Information
Formula
Er3Cu6Ni7B2
MP-ID
mp-3295952
Elements
4
Sites
18
Density
9.5039
g/cm³
Volume
229.85
ų
Cell a
4.9536
Å
Cell b
4.9486
Å
Cell c
10.8236
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.97
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 20.70 | 4.2913 | 6.2 | (1,0,-1,0) |
| 20.72 | 4.2870 | 11.8 | (1,-1,0,0) |
| 22.29 | 3.9892 | 1.2 | (1,0,-1,1) |
| 22.30 | 3.9858 | 2.1 | (1,-1,0,1) |
| 24.68 | 3.6079 | 12.5 | (0,0,0,3) |
| 32.42 | 2.7616 | 53.7 | (1,0,-1,3) |
| 32.43 | 2.7604 | 100.0 | (1,-1,0,3) |
| 36.27 | 2.4768 | 24.9 | (1,1,-2,0) |
| 36.27 | 2.4768 | 24.9 | (2,-1,-1,0) |
| 36.31 | 2.4743 | 24.2 | (1,-2,1,0) |
| 37.24 | 2.4144 | 1.3 | (1,1,-2,1) |
| 37.24 | 2.4144 | 1.3 | (2,-1,-1,1) |
| 37.28 | 2.4121 | 1.1 | (1,-2,1,1) |
| 39.37 | 2.2889 | 2.7 | (1,0,-1,4) |
| 39.38 | 2.2882 | 3.0 | (0,1,-1,4) |
| 39.38 | 2.2882 | 3.0 | (1,-1,0,4) |
| 40.04 | 2.2521 | 15.5 | (2,-1,-1,2) |
| 40.07 | 2.2503 | 8.2 | (1,-2,1,2) |
| 41.73 | 2.1647 | 26.5 | (0,0,0,5) |
| 42.11 | 2.1457 | 40.4 | (2,0,-2,0) |
| 42.16 | 2.1435 | 42.0 | (0,2,-2,0) |
| 42.16 | 2.1435 | 42.0 | (2,-2,0,0) |
| 42.97 | 2.1047 | 1.7 | (2,0,-2,1) |
| 43.02 | 2.1027 | 3.0 | (2,-2,0,1) |
Energy Properties
Formation Energy/atom
-0.40879
eV/atom
Energy/atom
-15.15445
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1545
eV/atom
Volume/atom
12.77
ų
c/a Ratio
2.1850
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.389
Element Family
3d-TM
Solute Fraction
0.611
Interstitial Fraction
0.111
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2763
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6108
J/mol·K
Ω Parameter
2.1910
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.712%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2581
smaller = more stable mixing
VEC
9.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.165
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295952
Reference Citation
The crystal structure and related material properties of Er3Cu6Ni7B2 were obtained from the Materials Project database (MP-ID: mp-3295952, 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_Er3Cu6Ni7B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95355109
_cell_length_b 4.94857627
_cell_length_c 10.82363272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.96677464
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Cu6Ni7B2
_chemical_formula_sum 'Er3 Cu6 Ni7 B2'
_cell_volume 229.85073561
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.67872654 1.0
Er Er2 1 0.00000000 0.00000000 0.32127346 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.67117602 0.33558751 0.68376254 1.0
Cu Cu6 1 0.32882398 0.66441249 0.68376254 1.0
Cu Cu7 1 0.32882398 0.66441249 0.31623746 1.0
Cu Cu8 1 0.67117602 0.33558751 0.31623746 1.0
Ni Ni9 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.86915869 1.0
Ni Ni11 1 0.50000000 0.00000000 0.86915869 1.0
Ni Ni12 1 0.00000000 0.50000000 0.86923354 1.0
Ni Ni13 1 0.50000000 0.50000000 0.13084131 1.0
Ni Ni14 1 0.50000000 0.00000000 0.13084131 1.0
Ni Ni15 1 0.00000000 0.50000000 0.13076646 1.0
B B16 1 0.66698379 0.33349239 0.00000000 1.0
B B17 1 0.33301621 0.66650761 0.00000000 1.0
