Basic Information
Formula
ErInNi
MP-ID
mp-31427
Elements
3
Sites
9
Density
9.7001
g/cm³
Volume
175.01
ų
Cell a
7.3766
Å
Cell b
7.3766
Å
Cell c
3.7137
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 24.13 | 3.6883 | 8.8 | (2,-1,-1,0) |
| 27.79 | 3.2106 | 4.3 | (1,0,-1,1) |
| 27.93 | 3.1942 | 9.2 | (2,0,-2,0) |
| 34.27 | 2.6170 | 100.0 | (2,-1,-1,1) |
| 37.13 | 2.4217 | 72.8 | (2,0,-2,1) |
| 37.24 | 2.4146 | 53.2 | (3,-1,-2,0) |
| 42.45 | 2.1295 | 23.1 | (3,0,-3,0) |
| 44.77 | 2.0243 | 9.7 | (3,-1,-2,1) |
| 49.06 | 1.8569 | 19.0 | (0,0,0,2) |
| 49.42 | 1.8442 | 1.7 | (4,-2,-2,0) |
| 51.58 | 1.7718 | 15.5 | (4,-1,-3,0) |
| 55.40 | 1.6585 | 2.1 | (2,-1,-1,2) |
| 55.65 | 1.6517 | 3.5 | (4,-2,-2,1) |
| 57.40 | 1.6053 | 2.6 | (2,0,-2,2) |
| 57.64 | 1.5991 | 24.3 | (4,-1,-3,1) |
| 57.72 | 1.5971 | 3.0 | (4,0,-4,0) |
| 63.17 | 1.4719 | 22.2 | (3,-1,-2,2) |
| 63.40 | 1.4672 | 3.2 | (4,0,-4,1) |
| 63.47 | 1.4656 | 2.6 | (5,-2,-3,0) |
| 66.85 | 1.3995 | 11.5 | (3,0,-3,2) |
| 67.15 | 1.3941 | 2.0 | (5,-1,-4,0) |
| 68.87 | 1.3633 | 24.2 | (5,-2,-3,1) |
| 72.20 | 1.3085 | 1.1 | (4,-2,-2,2) |
| 72.41 | 1.3051 | 4.2 | (5,-1,-4,1) |
Energy Properties
Formation Energy/atom
-0.50095
eV/atom
Energy/atom
-4.86996
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.3849
eV/atom
Volume/atom
19.45
ų
c/a Ratio
0.5034
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
Er · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Er-rich Multi-Component
Matrix Element
Er · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31427
Reference Citation
The crystal structure and related material properties of ErInNi were obtained from the Materials Project database (MP-ID: mp-31427, 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_ErInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37662707
_cell_length_b 7.37662712
_cell_length_c 3.71371998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999972
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInNi
_chemical_formula_sum 'Er3 In3 Ni3'
_cell_volume 175.00701049
_cell_formula_units_Z 3
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 0.58903302 0.50000000 1.0
Er Er1 1 0.41096698 0.41096698 0.50000000 1.0
Er Er2 1 0.58903302 -0.00000000 0.50000000 1.0
In In3 1 0.25533172 -0.00000000 -0.00000000 1.0
In In4 1 0.74466828 0.74466828 -0.00000000 1.0
In In5 1 0.00000000 0.25533172 -0.00000000 1.0
Ni Ni6 1 0.33333300 0.66666700 -0.00000000 1.0
Ni Ni7 1 -0.00000000 -0.00000000 0.50000000 1.0
Ni Ni8 1 0.66666700 0.33333300 0.00000000 1.0
