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OsCl3O

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297126 · Space group: P4_2/mnm (#136)

Basic Information

Formula
OsCl3O
MP-ID
mp-3297126
Elements
3
Sites
20
Density
4.7676
g/cm³
Volume
435.49
ų
Cell a
10.8798
Å
Cell b
10.8798
Å
Cell c
3.6791
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.50 7.6932 91.2 (1,1,0)
18.23 4.8656 100.0 (2,1,0)
25.56 3.4852 72.1 (1,0,1)
25.90 3.4405 12.2 (3,1,0)
26.86 3.3191 26.9 (1,1,1)
29.60 3.0175 16.4 (3,2,0)
32.93 2.7200 55.1 (4,0,0)
33.71 2.6587 7.7 (2,2,1)
33.97 2.6388 2.3 (4,1,0)
34.73 2.5827 13.0 (3,0,1)
34.99 2.5644 1.8 (3,3,0)
35.73 2.5129 20.5 (3,1,1)
42.14 2.1442 29.3 (4,1,1)
42.36 2.1337 15.6 (5,1,0)
42.99 2.1038 3.1 (3,3,1)
44.86 2.0203 10.1 (5,2,0)
47.26 1.9233 15.8 (4,4,0)
48.61 1.8729 32.9 (4,3,1)
48.81 1.8659 4.2 (5,3,0)
49.38 1.8458 7.4 (5,1,1)
49.55 1.8395 10.1 (0,0,2)
51.05 1.7891 4.5 (1,1,2)
51.06 1.7886 8.9 (6,1,0)
53.24 1.7207 12.1 (2,1,2)
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Energy Properties

Formation Energy/atom
-0.65605
eV/atom
Energy/atom
-16.13906
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.1391
eV/atom
Volume/atom
21.77
ų
c/a Ratio
0.3382

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.9198
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.006700
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.989%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4260
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.600

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297126
Reference Citation

The crystal structure and related material properties of OsCl3O were obtained from the Materials Project database (MP-ID: mp-3297126, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_OsCl3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.87983959
_cell_length_b   10.87983959
_cell_length_c   3.67905543
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsCl3O
_chemical_formula_sum   'Os4 Cl12 O4'
_cell_volume   435.49313789
_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
  Os  Os0  1  0.11977733  0.11977733  0.00000000  1.0
  Os  Os1  1  0.61977733  0.38022267  0.50000000  1.0
  Os  Os2  1  0.88022267  0.88022267  0.00000000  1.0
  Os  Os3  1  0.38022267  0.61977733  0.50000000  1.0
  Cl  Cl4  1  0.89161330  0.67171691  0.00000000  1.0
  Cl  Cl5  1  0.60496723  0.60496723  0.50000000  1.0
  Cl  Cl6  1  0.82828309  0.39161330  0.50000000  1.0
  Cl  Cl7  1  0.10496723  0.89503277  0.00000000  1.0
  Cl  Cl8  1  0.39503277  0.39503277  0.50000000  1.0
  Cl  Cl9  1  0.32828309  0.10838670  0.00000000  1.0
  Cl  Cl10  1  0.10838670  0.32828309  0.00000000  1.0
  Cl  Cl11  1  0.39161330  0.82828309  0.50000000  1.0
  Cl  Cl12  1  0.17171691  0.60838670  0.50000000  1.0
  Cl  Cl13  1  0.60838670  0.17171691  0.50000000  1.0
  Cl  Cl14  1  0.67171691  0.89161330  0.00000000  1.0
  Cl  Cl15  1  0.89503277  0.10496723  0.00000000  1.0
  O  O16  1  0.61692955  0.38307045  0.00000000  1.0
  O  O17  1  0.11692955  0.11692955  0.50000000  1.0
  O  O18  1  0.88307045  0.88307045  0.50000000  1.0
  O  O19  1  0.38307045  0.61692955  0.00000000  1.0
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