Basic Information
Formula
Cs3(OsO4)2
MP-ID
mp-3293888
Elements
3
Sites
13
Density
5.4115
g/cm³
Volume
278.37
ų
Cell a
6.4104
Å
Cell b
6.4104
Å
Cell c
8.6364
Å
α Angle
68.16
°
β Angle
68.16
°
γ Angle
60.33
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 16.36 | 5.4168 | 9.1 | (1,0,0) |
| 16.43 | 5.3961 | 5.1 | (1,1,1) |
| 17.63 | 5.0313 | 3.2 | (1,0,1) |
| 22.06 | 4.0303 | 1.6 | (1,0,-1) |
| 22.81 | 3.8982 | 4.9 | (0,0,2) |
| 24.84 | 3.5845 | 100.0 | (1,0,2) |
| 24.94 | 3.5701 | 48.9 | (1,1,-1) |
| 27.69 | 3.2212 | 41.3 | (1,-1,0) |
| 27.84 | 3.2051 | 82.0 | (2,1,1) |
| 31.24 | 2.8636 | 2.1 | (1,0,-2) |
| 32.37 | 2.7659 | 1.6 | (2,0,1) |
| 34.63 | 2.5901 | 1.3 | (1,0,3) |
| 37.61 | 2.3916 | 19.2 | (2,0,-1) |
| 37.61 | 2.3916 | 19.2 | (0,2,-1) |
| 37.69 | 2.3870 | 19.3 | (2,2,3) |
| 41.88 | 2.1569 | 12.0 | (1,1,4) |
| 41.91 | 2.1555 | 24.2 | (1,0,-3) |
| 45.65 | 1.9873 | 1.4 | (1,0,4) |
| 47.28 | 1.9224 | 16.0 | (2,-1,2) |
| 47.40 | 1.9178 | 16.4 | (3,1,3) |
| 47.58 | 1.9112 | 15.8 | (3,2,0) |
| 49.07 | 1.8566 | 16.6 | (3,0,1) |
| 49.33 | 1.8474 | 8.3 | (3,3,2) |
| 50.95 | 1.7922 | 11.6 | (2,0,4) |
Energy Properties
Formation Energy/atom
-1.45159
eV/atom
Energy/atom
-19.07283
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0728
eV/atom
Volume/atom
21.41
ų
c/a Ratio
1.3473
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0005
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.010780
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
N/A
Solute Fraction
0.385
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.540
Family
O-rich Multi-Component
Matrix Element
O · 0.615
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293888
Reference Citation
The crystal structure and related material properties of Cs3(OsO4)2 were obtained from the Materials Project database (MP-ID: mp-3293888, 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_Cs3(OsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41038088
_cell_length_b 6.41038043
_cell_length_c 8.63638198
_cell_angle_alpha 68.16377423
_cell_angle_beta 68.16377916
_cell_angle_gamma 60.33004913
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3(OsO4)2
_chemical_formula_sum 'Cs3 Os2 O8'
_cell_volume 278.36934180
_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
Cs Cs0 1 0.00693417 0.99306583 1.00000000 1.0
Cs Cs1 1 0.19200835 0.21128338 0.39361611 1.0
Cs Cs2 1 0.78871662 0.80799165 0.60638389 1.0
Os Os3 1 0.39426800 0.41556311 0.77956306 1.0
Os Os4 1 0.58443689 0.60573200 0.22043694 1.0
O O5 1 0.25894158 0.71192817 0.30380405 1.0
O O6 1 0.71037792 0.27814886 0.29222215 1.0
O O7 1 0.72034565 0.71674473 0.30053390 1.0
O O8 1 0.72185114 0.28962208 0.70777785 1.0
O O9 1 0.28807183 0.74105842 0.69619595 1.0
O O10 1 0.28325527 0.27965435 0.69946610 1.0
O O11 1 0.27786141 0.36507081 0.00508723 1.0
O O12 1 0.63492919 0.72213859 0.99491277 1.0
