Ca5(OsN3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029899 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca5(OsN3)2

MP-ID

mp-1029899

Elements

Sites

Density

5.4191

g/cm³

Volume

407.48

Å³

Cell a

6.0143

Cell b

6.0143

Cell c

12.6131

α Angle

78.95

β Angle

78.95

γ Angle

66.57

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
14.43	6.1386	100.0	(0,0,2)
16.20	5.4730	4.2	(1,0,0)
16.87	5.2556	68.6	(1,0,1)
18.13	4.8937	89.2	(1,1,0)
18.58	4.7763	42.1	(1,0,-1)
20.31	4.3730	40.5	(1,0,2)
20.45	4.3424	49.7	(1,1,2)
23.12	3.8475	51.2	(1,0,-2)
25.45	3.4997	1.7	(1,0,3)
25.75	3.4595	18.4	(1,1,-2)
27.01	3.3008	12.8	(1,-1,0)
29.09	3.0693	8.3	(0,0,4)
29.91	2.9869	19.2	(2,1,1)
30.57	2.9248	12.4	(2,1,0)
30.63	2.9188	5.2	(1,1,4)
31.05	2.8802	13.1	(2,1,2)
31.54	2.8367	56.8	(1,0,4)
32.73	2.7365	24.5	(2,0,0)
32.91	2.7219	43.7	(2,1,-1)
33.81	2.6512	39.3	(2,1,3)
34.12	2.6278	18.4	(2,0,2)
34.48	2.6011	17.2	(2,0,-1)
34.92	2.5692	67.8	(1,-1,3)
35.31	2.5417	36.4	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.73205

eV/atom

Energy/atom

-7.07916

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9126

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

2.0972

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0079

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0123

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4165

J/mol·K

Ω Parameter

0.0900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.624%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9349

smaller = more stable mixing

VEC

4.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-90.402

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9215

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.504

Family

N-rich Multi-Component

Matrix Element

N · 0.462

Related Tasks

Related computation task IDs (2)

aaacgpon aaadznvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029899

Reference Citation

The crystal structure and related material properties of Ca5(OsN3)2 were obtained from the Materials Project database (MP-ID: mp-1029899, 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_Ca5(OsN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01428077
_cell_length_b   6.01428077
_cell_length_c   12.61305598
_cell_angle_alpha   78.95194107
_cell_angle_beta   78.95194107
_cell_angle_gamma   66.57241019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5(OsN3)2
_chemical_formula_sum   'Ca10 Os4 N12'
_cell_volume   407.47547963
_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  0.38535200  0.61464800  0.75000000  1.0
  Ca  Ca1  1  0.61464800  0.38535200  0.25000000  1.0
  Ca  Ca2  1  0.67771900  0.18940300  0.00198100  1.0
  Ca  Ca3  1  0.81059700  0.32228100  0.49801900  1.0
  Ca  Ca4  1  0.32228100  0.81059700  0.99801900  1.0
  Ca  Ca5  1  0.18940300  0.67771900  0.50198100  1.0
  Ca  Ca6  1  0.73166700  0.94963600  0.71721200  1.0
  Ca  Ca7  1  0.05036400  0.26833300  0.78278800  1.0
  Ca  Ca8  1  0.26833300  0.05036400  0.28278800  1.0
  Ca  Ca9  1  0.94963600  0.73166700  0.21721200  1.0
  Os  Os10  1  0.31902900  0.14271500  0.55750000  1.0
  Os  Os11  1  0.85728500  0.68097100  0.94250000  1.0
  Os  Os12  1  0.68097100  0.85728500  0.44250000  1.0
  Os  Os13  1  0.14271500  0.31902900  0.05750000  1.0
  N  N14  1  0.39841000  0.31998800  0.64344900  1.0
  N  N15  1  0.68001200  0.60159000  0.85655100  1.0
  N  N16  1  0.60159000  0.68001200  0.35655100  1.0
  N  N17  1  0.31998800  0.39841000  0.14344900  1.0
  N  N18  1  0.70522200  0.71609100  0.58812700  1.0
  N  N19  1  0.28390900  0.29477800  0.91187300  1.0
  N  N20  1  0.29477800  0.28390900  0.41187300  1.0
  N  N21  1  0.71609100  0.70522200  0.08812700  1.0
  N  N22  1  0.08996900  0.00488200  0.62643400  1.0
  N  N23  1  0.99511800  0.91003100  0.87356600  1.0
  N  N24  1  0.91003100  0.99511800  0.37356600  1.0
  N  N25  1  0.00488200  0.08996900  0.12643400  1.0

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