ErOs3
Traditional Materials TRAMP-ID: mp-1184334 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ErOs3
MP-ID
mp-1184334
Elements
2
Sites
8
Density
18.4154
g/cm³
Volume
133.08
ų
Cell a
5.7783
Å
Cell b
5.7783
Å
Cell c
4.6024
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.72 | 5.0042 | 1.4 | (1,0,-1,0) |
| 35.89 | 2.5021 | 24.1 | (2,0,-2,0) |
| 39.15 | 2.3012 | 25.6 | (0,0,0,2) |
| 41.06 | 2.1982 | 100.0 | (2,0,-2,1) |
| 54.15 | 1.6938 | 5.0 | (2,-2,0,2) |
| 54.15 | 1.6938 | 10.0 | (2,0,-2,2) |
| 64.51 | 1.4446 | 11.6 | (4,-2,-2,0) |
| 64.51 | 1.4446 | 5.8 | (2,2,-4,0) |
| 72.24 | 1.3079 | 19.2 | (2,0,-2,3) |
| 76.08 | 1.2511 | 2.7 | (4,0,-4,0) |
| 78.11 | 1.2235 | 13.6 | (4,-2,-2,2) |
| 78.11 | 1.2235 | 6.8 | (2,2,-4,2) |
| 79.37 | 1.2072 | 4.8 | (4,-4,0,1) |
| 79.37 | 1.2072 | 9.7 | (4,0,-4,1) |
| 84.14 | 1.1506 | 2.9 | (0,0,0,4) |
| 89.08 | 1.0991 | 1.3 | (4,-4,0,2) |
| 89.08 | 1.0991 | 2.5 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
0.34410
eV/atom
Energy/atom
-9.21835
eV/atom
Energy above Hull
0.6048
eV/atom
Uncorrected Energy
-9.2184
eV/atom
Volume/atom
16.64
ų
c/a Ratio
0.7965
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0136
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 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
0.441
Family
Binary Alloy
Matrix Element
Os · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184334
Reference Citation
The crystal structure and related material properties of ErOs3 were obtained from the Materials Project database (MP-ID: mp-1184334, 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_ErOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77833037
_cell_length_b 5.77833037
_cell_length_c 4.60243900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000425
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErOs3
_chemical_formula_sum 'Er2 Os6'
_cell_volume 133.08324797
_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 0.75000000 1.0
Er Er1 1 0.66666700 0.33333300 0.25000000 1.0
Os Os2 1 0.16028800 0.32057500 0.25000000 1.0
Os Os3 1 0.67942500 0.83971200 0.25000000 1.0
Os Os4 1 0.16028800 0.83971200 0.25000000 1.0
Os Os5 1 0.83971200 0.67942500 0.75000000 1.0
Os Os6 1 0.32057500 0.16028800 0.75000000 1.0
Os Os7 1 0.83971200 0.16028800 0.75000000 1.0
