ErH3
Traditional Materials TRAMP-ID: mp-1079370 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ErH3
MP-ID
mp-1079370
Elements
2
Sites
8
Density
8.5967
g/cm³
Volume
65.78
ų
Cell a
3.5521
Å
Cell b
3.5521
Å
Cell c
6.0203
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 29.03 | 3.0762 | 23.2 | (1,0,-1,0) |
| 29.03 | 3.0762 | 11.6 | (1,-1,0,0) |
| 29.68 | 3.0101 | 42.4 | (0,0,0,2) |
| 32.69 | 2.7393 | 100.0 | (1,0,-1,1) |
| 32.69 | 2.7393 | 50.0 | (1,-1,0,1) |
| 41.99 | 2.1515 | 17.5 | (1,0,-1,2) |
| 41.99 | 2.1515 | 8.8 | (1,-1,0,2) |
| 51.45 | 1.7761 | 9.9 | (1,1,-2,0) |
| 51.45 | 1.7761 | 19.8 | (2,-1,-1,0) |
| 54.60 | 1.6808 | 36.8 | (1,0,-1,3) |
| 60.16 | 1.5381 | 3.0 | (2,0,-2,0) |
| 60.16 | 1.5381 | 1.5 | (2,-2,0,0) |
| 60.53 | 1.5296 | 11.6 | (1,1,-2,2) |
| 60.53 | 1.5296 | 23.2 | (2,-1,-1,2) |
| 61.62 | 1.5051 | 5.6 | (0,0,0,4) |
| 62.30 | 1.4902 | 16.0 | (2,0,-2,1) |
| 62.30 | 1.4902 | 8.0 | (2,-2,0,1) |
| 68.51 | 1.3697 | 4.1 | (2,0,-2,2) |
| 68.51 | 1.3697 | 2.1 | (2,-2,0,2) |
| 69.53 | 1.3519 | 5.7 | (1,0,-1,4) |
| 78.32 | 1.2208 | 8.5 | (2,0,-2,3) |
| 78.32 | 1.2208 | 4.3 | (2,-2,0,3) |
| 83.06 | 1.1627 | 1.2 | (2,1,-3,0) |
| 83.06 | 1.1627 | 2.4 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-0.52535
eV/atom
Energy/atom
-11.59804
eV/atom
Energy above Hull
0.1954
eV/atom
Uncorrected Energy
-4.0919
eV/atom
Volume/atom
8.22
ų
c/a Ratio
1.6948
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
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 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
0.511
Family
Binary Alloy
Matrix Element
H · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1079370
Reference Citation
The crystal structure and related material properties of ErH3 were obtained from the Materials Project database (MP-ID: mp-1079370, 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_ErH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55210734
_cell_length_b 3.55210734
_cell_length_c 6.02026000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998766
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErH3
_chemical_formula_sum 'Er2 H6'
_cell_volume 65.78366946
_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 0.33333300 0.66666700 0.25000000 1.0
Er Er1 1 0.66666700 0.33333300 0.75000000 1.0
H H2 1 0.00000000 0.00000000 0.50000000 1.0
H H3 1 0.00000000 0.00000000 0.00000000 1.0
H H4 1 0.33333300 0.66666700 0.90271600 1.0
H H5 1 0.66666700 0.33333300 0.09728400 1.0
H H6 1 0.66666700 0.33333300 0.40271600 1.0
H H7 1 0.33333300 0.66666700 0.59728400 1.0
