UOs2

传统材料 TRA

MP-ID: mp-1102439 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

UOs2

MP-ID

mp-1102439

Elements

Sites

Density

19.1838

g/cm³

Volume

214.14

Å³

Cell a

5.3836

Cell b

5.3836

Cell c

8.5317

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

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.04	4.6623	1.2	(1,0,-1,0)
20.82	4.2658	2.5	(0,0,0,2)
33.28	2.6918	38.9	(2,-1,-1,0)
37.03	2.4279	88.6	(1,0,-1,3)
38.62	2.3312	8.6	(2,0,-2,0)
38.62	2.3312	4.3	(0,2,-2,0)
39.59	2.2765	63.4	(2,-1,-1,2)
39.59	2.2765	31.7	(1,-2,1,2)
40.10	2.2487	100.0	(2,0,-2,1)
42.38	2.1329	11.5	(0,0,0,4)
44.28	2.0456	12.7	(2,0,-2,2)
44.28	2.0456	6.4	(0,2,-2,2)
46.84	1.9396	16.9	(1,0,-1,4)
54.92	1.6717	2.1	(2,-1,-1,4)
59.48	1.5541	5.1	(3,0,-3,0)
59.48	1.5541	2.6	(0,3,-3,0)
61.95	1.4979	6.2	(3,-1,-2,3)
61.95	1.4979	31.1	(3,-2,-1,3)
63.73	1.4602	16.2	(3,0,-3,2)
63.73	1.4602	8.1	(0,3,-3,2)
65.66	1.4219	6.0	(0,0,0,6)
68.10	1.3769	9.4	(2,0,-2,5)
68.10	1.3769	18.7	(2,-2,0,5)
69.06	1.3601	5.1	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-0.09118

eV/atom

Energy/atom

-11.33990

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.3399

eV/atom

Volume/atom

17.85

Å³

c/a Ratio

1.5848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4585

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Os · 0.667

Related Tasks

Related computation task IDs (1)

aaaejcmq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102439

Reference Citation

The crystal structure and related material properties of UOs2 were obtained from the Materials Project database (MP-ID: mp-1102439, 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_UOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38358300
_cell_length_b   5.38358219
_cell_length_c   8.53166300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UOs2
_chemical_formula_sum   'U4 Os8'
_cell_volume   214.14458183
_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
  U  U0  1  0.33333300  0.66666700  0.42421900  1.0
  U  U1  1  0.66666700  0.33333300  0.57578100  1.0
  U  U2  1  0.66666700  0.33333300  0.92421900  1.0
  U  U3  1  0.33333300  0.66666700  0.07578100  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  0.82967500  0.17032500  0.25000000  1.0
  Os  Os7  1  0.82967500  0.65935100  0.25000000  1.0
  Os  Os8  1  0.34064900  0.17032500  0.25000000  1.0
  Os  Os9  1  0.17032500  0.82967500  0.75000000  1.0
  Os  Os10  1  0.17032500  0.34064900  0.75000000  1.0
  Os  Os11  1  0.65935100  0.82967500  0.75000000  1.0

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