Basic Information
Formula
Er3InN
MP-ID
mp-31058
Elements
3
Sites
5
Density
9.8921
g/cm³
Volume
105.86
ų
Cell a
4.7305
Å
Cell b
4.7305
Å
Cell c
4.7305
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.76 | 4.7305 | 3.3 | (1,0,0) |
| 32.79 | 2.7312 | 100.0 | (1,1,1) |
| 38.04 | 2.3652 | 54.8 | (2,0,0) |
| 42.74 | 2.1155 | 1.5 | (2,1,0) |
| 54.90 | 1.6725 | 37.7 | (2,2,0) |
| 65.44 | 1.4263 | 41.4 | (3,1,1) |
| 68.74 | 1.3656 | 12.7 | (2,2,2) |
| 81.37 | 1.1826 | 6.0 | (4,0,0) |
Energy Properties
Formation Energy/atom
-1.20933
eV/atom
Energy/atom
-27.90606
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.9061
eV/atom
Volume/atom
21.17
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
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 · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.200
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.574
Family
Interstitial Alloy
Matrix Element
Er · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31058
Reference Citation
The crystal structure and related material properties of Er3InN were obtained from the Materials Project database (MP-ID: mp-31058, 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_Er3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73048637
_cell_length_b 4.73048637
_cell_length_c 4.73048637
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3InN
_chemical_formula_sum 'Er3 In1 N1'
_cell_volume 105.85646488
_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 0.50000000 0.50000000 -0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 -0.00000000 0.50000000 1.0
In In3 1 -0.00000000 -0.00000000 -0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
