Basic Information
Formula
La6OsI10
MP-ID
mp-31322
Elements
3
Sites
17
Density
5.0980
g/cm³
Volume
746.79
ų
Cell a
8.1074
Å
Cell b
10.0895
Å
Cell c
10.2696
Å
α Angle
108.47
°
β Angle
97.37
°
γ Angle
105.47
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 9.34 | 9.4729 | 45.8 | (0,0,1) |
| 9.78 | 9.0442 | 43.2 | (0,1,0) |
| 10.76 | 8.2211 | 18.7 | (0,1,-1) |
| 11.65 | 7.5988 | 17.1 | (1,0,0) |
| 12.53 | 7.0654 | 6.1 | (1,-1,0) |
| 13.13 | 6.7431 | 4.3 | (1,0,-1) |
| 15.84 | 5.5952 | 2.1 | (0,1,1) |
| 16.57 | 5.3504 | 5.7 | (1,0,1) |
| 16.62 | 5.3333 | 2.7 | (1,1,-1) |
| 18.73 | 4.7365 | 2.6 | (0,0,2) |
| 19.28 | 4.6031 | 7.5 | (1,-2,0) |
| 19.38 | 4.5805 | 1.8 | (1,-2,1) |
| 19.64 | 4.5196 | 2.0 | (1,0,-2) |
| 20.55 | 4.3216 | 6.3 | (1,1,-2) |
| 21.84 | 4.0690 | 1.6 | (1,-1,2) |
| 23.10 | 3.8496 | 1.3 | (2,0,-1) |
| 23.34 | 3.8121 | 1.0 | (1,-1,-2) |
| 23.37 | 3.8065 | 1.0 | (1,-2,-1) |
| 23.41 | 3.7999 | 14.8 | (2,-1,-1) |
| 23.61 | 3.7684 | 13.9 | (1,-2,2) |
| 24.01 | 3.7070 | 12.2 | (1,2,-1) |
| 24.20 | 3.6774 | 11.4 | (0,1,2) |
| 24.74 | 3.5993 | 1.8 | (0,2,1) |
| 25.21 | 3.5327 | 1.2 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-1.56379
eV/atom
Energy/atom
-4.86282
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.6246
eV/atom
Volume/atom
43.93
ų
c/a Ratio
1.2667
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.002680
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.588
Element Family
Metalloid-Nonmetal
Solute Fraction
0.412
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8464
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0367
J/mol·K
Ω Parameter
3.0906
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.671%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7333
smaller = more stable mixing
VEC
4.471
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.920
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7704
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31322
Reference Citation
The crystal structure and related material properties of La6OsI10 were obtained from the Materials Project database (MP-ID: mp-31322, 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_La6OsI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10739854
_cell_length_b 10.08946787
_cell_length_c 10.26956536
_cell_angle_alpha 108.46833477
_cell_angle_beta 97.37325622
_cell_angle_gamma 105.47409793
_symmetry_Int_Tables_number 1
_chemical_formula_structural La6OsI10
_chemical_formula_sum 'La6 Os1 I10'
_cell_volume 746.79091424
_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
La La0 1 0.47103521 0.28557730 0.58906347 1.0
La La1 1 0.52898612 0.71441203 0.41099003 1.0
La La2 1 0.84613496 0.12713019 0.66807696 1.0
La La3 1 0.15381839 0.87285878 0.33188873 1.0
La La4 1 0.37573552 0.95546232 0.74848613 1.0
La La5 1 0.62428366 0.04449948 0.25157933 1.0
Os Os6 1 0.50005765 0.00003516 0.50006217 1.0
I I7 1 0.40938804 0.62776462 0.67552788 1.0
I I8 1 0.59087605 0.37236283 0.32459451 1.0
I I9 1 0.28546256 0.26200801 0.85234655 1.0
I I10 1 0.71448301 0.73783830 0.14756136 1.0
I I11 1 0.85905241 0.46214284 0.77947260 1.0
I I12 1 0.14069143 0.53772297 0.22033370 1.0
I I13 1 0.04925484 0.18740009 0.41442712 1.0
I I14 1 0.23804297 0.91358486 0.04021032 1.0
I I15 1 0.76193095 0.08648516 0.95979351 1.0
I I16 1 0.95077021 0.81271308 0.58558662 1.0
