CaOs3

Traditional Materials TRA

MP-ID: mp-1183599 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaOs3

MP-ID

mp-1183599

Elements

Sites

Density

15.2177

g/cm³

Volume

133.29

Å³

Cell a

5.7823

Cell b

5.7823

Cell c

4.6034

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

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
17.71	5.0076	18.7	(1,0,-1,0)
26.30	3.3890	12.7	(1,0,-1,1)
30.93	2.8911	7.6	(2,-1,-1,0)
35.87	2.5038	24.1	(2,0,-2,0)
39.14	2.3017	26.0	(0,0,0,2)
41.04	2.1995	100.0	(2,0,-2,1)
43.26	2.0914	4.1	(1,0,-1,2)
50.70	1.8007	4.1	(2,-1,-1,2)
52.26	1.7505	10.8	(3,-1,-2,1)
54.12	1.6945	14.9	(2,0,-2,2)
55.01	1.6692	1.9	(3,0,-3,0)
58.85	1.5692	2.3	(3,0,-3,1)
64.46	1.4456	16.7	(4,-2,-2,0)
69.57	1.3513	1.9	(3,0,-3,2)
72.21	1.3083	19.0	(2,0,-2,3)
76.02	1.2519	1.7	(4,0,-4,0)
78.06	1.2242	19.4	(4,-2,-2,2)
79.31	1.2080	13.6	(4,0,-4,1)
80.60	1.1920	3.2	(3,-1,-2,3)
80.83	1.1892	1.1	(4,-1,-3,2)
84.11	1.1509	2.9	(0,0,0,4)
84.30	1.1488	2.6	(5,-2,-3,0)
89.01	1.0998	1.2	(4,-4,0,2)
89.01	1.0998	2.4	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

0.85367

eV/atom

Energy/atom

-40.64483

eV/atom

Energy above Hull

0.8537

eV/atom

Uncorrected Energy

-8.0683

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

0.7961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Os · 0.750

Related Tasks

Related computation task IDs (5)

aaadoekg aaadvucx aaaefueg aaaeqdtx aaafbaxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183599

Reference Citation

The crystal structure and related material properties of CaOs3 were obtained from the Materials Project database (MP-ID: mp-1183599, 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_CaOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78227831
_cell_length_b   5.78227831
_cell_length_c   4.60340000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000357
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs3
_chemical_formula_sum   'Ca2 Os6'
_cell_volume   133.29299058
_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
  Ca  Ca0  1  0.33333300  0.66666700  0.75000000  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.25000000  1.0
  Os  Os2  1  0.15714100  0.31428200  0.25000000  1.0
  Os  Os3  1  0.68571800  0.84285900  0.25000000  1.0
  Os  Os4  1  0.15714100  0.84285900  0.25000000  1.0
  Os  Os5  1  0.84285900  0.68571800  0.75000000  1.0
  Os  Os6  1  0.31428200  0.15714100  0.75000000  1.0
  Os  Os7  1  0.84285900  0.15714100  0.75000000  1.0

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