Er(NiSb)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1079414 · Space group: P4/nmm (#129)
Basic Information
Formula
Er(NiSb)2
MP-ID
mp-1079414
Elements
3
Sites
10
Density
9.0724
g/cm³
Volume
193.34
ų
Cell a
4.3719
Å
Cell b
4.3719
Å
Cell c
10.1154
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 22.15 | 4.0131 | 1.8 | (1,0,1) |
| 26.43 | 3.3718 | 7.4 | (0,0,3) |
| 28.88 | 3.0914 | 16.3 | (1,1,0) |
| 30.23 | 2.9564 | 12.6 | (1,1,1) |
| 33.56 | 2.6700 | 64.4 | (1,0,3) |
| 33.99 | 2.6377 | 100.0 | (1,1,2) |
| 35.50 | 2.5289 | 4.2 | (0,0,4) |
| 41.24 | 2.1890 | 1.3 | (1,0,4) |
| 41.30 | 2.1860 | 65.8 | (2,0,0) |
| 46.39 | 1.9574 | 14.9 | (1,1,4) |
| 49.65 | 1.8360 | 23.1 | (1,0,5) |
| 49.71 | 1.8342 | 5.4 | (2,0,3) |
| 54.18 | 1.6928 | 1.8 | (1,1,5) |
| 54.23 | 1.6914 | 32.4 | (2,1,3) |
| 55.57 | 1.6538 | 4.7 | (2,0,4) |
| 58.69 | 1.5730 | 3.3 | (1,0,6) |
| 59.83 | 1.5457 | 21.5 | (2,2,0) |
| 62.78 | 1.4801 | 11.9 | (1,1,6) |
| 66.51 | 1.4059 | 18.9 | (2,1,5) |
| 66.55 | 1.4051 | 2.3 | (2,2,3) |
| 67.78 | 1.3825 | 2.9 | (3,1,0) |
| 68.50 | 1.3698 | 2.6 | (3,1,1) |
| 70.38 | 1.3377 | 7.3 | (3,0,3) |
| 70.63 | 1.3336 | 23.1 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.60275
eV/atom
Energy/atom
-5.47995
eV/atom
Energy above Hull
0.1244
eV/atom
Uncorrected Energy
-5.4032
eV/atom
Volume/atom
19.33
ų
c/a Ratio
2.3137
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.9683
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.131%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3025
smaller = more stable mixing
VEC
8.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.800
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.523
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1079414
Reference Citation
The crystal structure and related material properties of Er(NiSb)2 were obtained from the Materials Project database (MP-ID: mp-1079414, 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_Er(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37191100
_cell_length_b 4.37191100
_cell_length_c 10.11541100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(NiSb)2
_chemical_formula_sum 'Er2 Ni4 Sb4'
_cell_volume 193.34197828
_cell_formula_units_Z 2
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 0.50000000 0.23577100 1.0
Er Er1 1 0.50000000 0.00000000 0.76422900 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.62883200 1.0
Ni Ni5 1 0.50000000 0.00000000 0.37116800 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.50000000 0.87157700 1.0
Sb Sb9 1 0.50000000 0.00000000 0.12842300 1.0
