ErNi3
Traditional Materials TRAMP-ID: mp-1051 · Space group: R-3m (#166)
Basic Information
Formula
ErNi3
MP-ID
mp-1051
Elements
2
Sites
12
Density
10.3477
g/cm³
Volume
165.29
ų
Cell a
8.4606
Å
Cell b
8.4606
Å
Cell c
8.4606
Å
α Angle
33.61
°
β Angle
33.61
°
γ Angle
33.61
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 11.09 | 7.9752 | 3.5 | (1,1,1) |
| 21.30 | 4.1717 | 7.9 | (1,0,0) |
| 21.30 | 4.1717 | 15.8 | (0,1,0) |
| 22.26 | 3.9936 | 1.1 | (1,0,1) |
| 22.29 | 3.9876 | 7.1 | (2,2,2) |
| 25.77 | 3.4572 | 1.9 | (2,1,1) |
| 25.77 | 3.4572 | 3.8 | (1,2,1) |
| 33.69 | 2.6602 | 100.0 | (3,2,2) |
| 33.72 | 2.6584 | 5.9 | (3,3,3) |
| 36.74 | 2.4460 | 36.7 | (1,-1,0) |
| 36.74 | 2.4460 | 36.7 | (1,0,-1) |
| 36.74 | 2.4460 | 36.7 | (0,1,-1) |
| 36.79 | 2.4433 | 57.1 | (3,2,3) |
| 36.79 | 2.4433 | 28.5 | (3,3,2) |
| 38.50 | 2.3385 | 1.1 | (2,1,0) |
| 42.86 | 2.1101 | 26.1 | (1,-1,-1) |
| 42.86 | 2.1101 | 26.1 | (1,-1,1) |
| 42.86 | 2.1101 | 26.1 | (1,1,-1) |
| 43.38 | 2.0859 | 7.0 | (2,0,0) |
| 43.38 | 2.0859 | 7.0 | (0,2,0) |
| 43.38 | 2.0859 | 7.0 | (0,0,2) |
| 43.40 | 2.0850 | 62.4 | (3,1,2) |
| 43.40 | 2.0850 | 93.7 | (3,2,1) |
| 43.40 | 2.0850 | 31.2 | (2,3,1) |
Energy Properties
Formation Energy/atom
-0.43646
eV/atom
Energy/atom
-5.91349
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.8735
eV/atom
Volume/atom
13.77
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.2390
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013550
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.806
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1051
Reference Citation
The crystal structure and related material properties of ErNi3 were obtained from the Materials Project database (MP-ID: mp-1051, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_ErNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46057445
_cell_length_b 8.46057389
_cell_length_c 8.46057425
_cell_angle_alpha 33.60899348
_cell_angle_beta 33.60900094
_cell_angle_gamma 33.60901053
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNi3
_chemical_formula_sum 'Er3 Ni9'
_cell_volume 165.29122334
_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 0.86119315 0.86119315 0.86119315 1.0
Er Er1 1 0.13880685 0.13880685 0.13880685 1.0
Er Er2 1 0.00000000 0.00000000 -0.00000000 1.0
Ni Ni3 1 0.41724992 0.41724992 0.91991971 1.0
Ni Ni4 1 0.41724992 0.91991971 0.41724992 1.0
Ni Ni5 1 0.91991971 0.41724992 0.41724992 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.33330999 0.33330899 0.33330799 1.0
Ni Ni8 1 0.66669001 0.66669101 0.66669201 1.0
Ni Ni9 1 0.58275008 0.08008029 0.58275008 1.0
Ni Ni10 1 0.58275008 0.58275008 0.08008029 1.0
Ni Ni11 1 0.08008029 0.58275008 0.58275008 1.0
