YbOs2
Traditional Materials TRAMP-ID: mp-1095482 · Space group: P6_3/mmc (#194)
Basic Information
Formula
YbOs2
MP-ID
mp-1095482
Elements
2
Sites
12
Density
17.5805
g/cm³
Volume
209.12
ų
Cell a
5.2437
Å
Cell b
5.2437
Å
Cell c
8.7819
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
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 |
|---|---|---|---|
| 19.55 | 4.5412 | 4.2 | (1,0,-1,0) |
| 19.55 | 4.5412 | 2.1 | (1,-1,0,0) |
| 20.22 | 4.3909 | 5.2 | (0,0,0,2) |
| 22.04 | 4.0338 | 3.9 | (1,0,-1,1) |
| 34.20 | 2.6219 | 25.0 | (2,-1,-1,0) |
| 36.52 | 2.4604 | 73.5 | (1,0,-1,3) |
| 39.70 | 2.2706 | 9.8 | (2,0,-2,0) |
| 40.05 | 2.2511 | 100.0 | (2,-1,-1,2) |
| 41.06 | 2.1983 | 93.4 | (2,0,-2,1) |
| 41.11 | 2.1955 | 22.0 | (0,0,0,4) |
| 44.94 | 2.0169 | 24.5 | (2,0,-2,2) |
| 45.91 | 1.9766 | 14.0 | (1,0,-1,4) |
| 50.90 | 1.7941 | 3.8 | (2,0,-2,3) |
| 50.90 | 1.7941 | 1.9 | (2,-2,0,3) |
| 53.38 | 1.7164 | 1.9 | (3,-1,-2,0) |
| 61.23 | 1.5137 | 3.1 | (3,0,-3,0) |
| 61.23 | 1.5137 | 1.5 | (3,-3,0,0) |
| 62.75 | 1.4807 | 8.6 | (2,1,-3,3) |
| 62.75 | 1.4807 | 17.1 | (3,-1,-2,3) |
| 63.57 | 1.4636 | 5.0 | (0,0,0,6) |
| 65.19 | 1.4311 | 16.3 | (3,0,-3,2) |
| 65.19 | 1.4311 | 8.2 | (3,-3,0,2) |
| 67.20 | 1.3931 | 3.8 | (1,0,-1,6) |
| 67.41 | 1.3893 | 33.2 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-0.46960
eV/atom
Energy/atom
-47.96954
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.9695
eV/atom
Volume/atom
17.43
ų
c/a Ratio
1.6747
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Os · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095482
Reference Citation
The crystal structure and related material properties of YbOs2 were obtained from the Materials Project database (MP-ID: mp-1095482, 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_YbOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24371192
_cell_length_b 5.24371192
_cell_length_c 8.78185523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999412
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbOs2
_chemical_formula_sum 'Yb4 Os8'
_cell_volume 209.11952334
_cell_formula_units_Z 4
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
Yb Yb0 1 0.33333300 0.66666700 0.56602035 1.0
Yb Yb1 1 0.66666700 0.33333300 0.43397965 1.0
Yb Yb2 1 0.66666700 0.33333300 0.06602035 1.0
Yb Yb3 1 0.33333300 0.66666700 0.93397965 1.0
Os Os4 1 0.00000000 0.00000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
Os Os6 1 0.82783781 0.17216219 0.75000000 1.0
Os Os7 1 0.34432438 0.17216219 0.75000000 1.0
Os Os8 1 0.82783781 0.65567562 0.75000000 1.0
Os Os9 1 0.17216219 0.82783781 0.25000000 1.0
Os Os10 1 0.65567562 0.82783781 0.25000000 1.0
Os Os11 1 0.17216219 0.34432438 0.25000000 1.0
