Basic Information
Formula
La3OsO7
MP-ID
mp-31353
Elements
3
Sites
22
Density
7.4360
g/cm³
Volume
321.10
ų
Cell a
6.7381
Å
Cell b
6.7381
Å
Cell c
7.6495
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
112.40
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 14.22 | 6.2297 | 9.5 | (1,0,0) |
| 15.83 | 5.5993 | 4.0 | (1,-1,0) |
| 18.37 | 4.8305 | 3.6 | (1,0,1) |
| 23.74 | 3.7484 | 3.4 | (1,1,0) |
| 26.48 | 3.3660 | 11.7 | (1,1,1) |
| 27.36 | 3.2594 | 2.2 | (1,0,2) |
| 28.26 | 3.1583 | 100.0 | (1,-1,2) |
| 28.66 | 3.1148 | 80.0 | (2,0,0) |
| 29.16 | 3.0621 | 7.0 | (2,-1,1) |
| 31.00 | 2.8848 | 13.1 | (2,0,1) |
| 31.97 | 2.7996 | 22.8 | (2,-2,0) |
| 33.47 | 2.6771 | 39.0 | (1,1,2) |
| 37.23 | 2.4152 | 5.1 | (2,0,2) |
| 38.14 | 2.3598 | 2.0 | (1,0,3) |
| 40.20 | 2.2431 | 4.5 | (3,-1,0) |
| 41.98 | 2.1524 | 7.2 | (3,-1,1) |
| 42.11 | 2.1460 | 2.1 | (3,-2,0) |
| 42.90 | 2.1083 | 5.0 | (1,1,3) |
| 43.59 | 2.0766 | 5.3 | (3,0,0) |
| 43.81 | 2.0662 | 8.1 | (3,-2,1) |
| 44.03 | 2.0564 | 1.0 | (2,1,2) |
| 44.71 | 2.0271 | 4.0 | (2,-1,3) |
| 46.00 | 1.9730 | 4.5 | (2,0,3) |
| 46.96 | 1.9349 | 43.9 | (3,-1,2) |
Energy Properties
Formation Energy/atom
-3.17099
eV/atom
Energy/atom
-8.68654
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.7353
eV/atom
Volume/atom
14.60
ų
c/a Ratio
1.1353
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.018690
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
N/A
Solute Fraction
0.364
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.617
Family
O-rich Multi-Component
Matrix Element
O · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31353
Reference Citation
The crystal structure and related material properties of La3OsO7 were obtained from the Materials Project database (MP-ID: mp-31353, 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_La3OsO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73811353
_cell_length_b 6.73811353
_cell_length_c 7.64945939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.40056719
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3OsO7
_chemical_formula_sum 'La6 Os2 O14'
_cell_volume 321.09545589
_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
La La0 1 0.50000000 0.50000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
La La2 1 0.41182207 0.96647121 0.75000000 1.0
La La3 1 0.58817793 0.03352879 0.25000000 1.0
La La4 1 0.96647121 0.41182207 0.75000000 1.0
La La5 1 0.03352879 0.58817793 0.25000000 1.0
Os Os6 1 0.00000000 -0.00000000 0.00000000 1.0
Os Os7 1 0.00000000 -0.00000000 0.50000000 1.0
O O8 1 0.59997970 0.33932296 0.75000000 1.0
O O9 1 0.40002030 0.66067704 0.25000000 1.0
O O10 1 0.33932296 0.59997970 0.75000000 1.0
O O11 1 0.66067704 0.40002030 0.25000000 1.0
O O12 1 0.30698712 0.05833810 0.04062757 1.0
O O13 1 0.69301288 0.94166190 0.54062757 1.0
O O14 1 0.05833810 0.30698712 0.45937243 1.0
O O15 1 0.94166190 0.69301288 0.95937243 1.0
O O16 1 0.91878177 0.91878177 0.25000000 1.0
O O17 1 0.08121823 0.08121823 0.75000000 1.0
O O18 1 0.05833810 0.30698712 0.04062757 1.0
O O19 1 0.94166190 0.69301288 0.54062757 1.0
O O20 1 0.30698712 0.05833810 0.45937243 1.0
O O21 1 0.69301288 0.94166190 0.95937243 1.0
