Ca6OsRuN6

High-Entropy Materials HEA

MP-ID: mp-3294469 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ca6OsRuN6

MP-ID

mp-3294469

Elements

Sites

Density

4.6395

g/cm³

Volume

220.41

Å³

Cell a

6.7011

Cell b

6.7011

Cell c

4.9985

α Angle

90.00

β Angle

90.00

γ Angle

100.90

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.46	6.5803	22.6	(1,0,0)
13.46	6.5803	22.6	(0,1,0)
17.16	5.1669	52.0	(1,-1,0)
17.74	4.9985	9.4	(0,0,1)
20.82	4.2671	40.1	(1,1,0)
22.34	3.9803	88.0	(1,0,1)
22.34	3.9803	88.0	(0,1,1)
24.78	3.5925	30.3	(1,-1,1)
27.10	3.2901	24.9	(2,0,0)
27.10	3.2901	24.9	(0,2,0)
27.48	3.2454	6.9	(1,1,1)
27.93	3.1942	29.2	(2,-1,0)
27.93	3.1942	29.2	(1,-2,0)
32.58	2.7482	88.0	(2,0,1)
32.58	2.7482	88.0	(0,2,1)
32.65	2.7427	4.7	(2,1,0)
32.65	2.7427	4.7	(1,2,0)
33.29	2.6916	29.4	(2,-1,1)
33.29	2.6916	29.4	(1,-2,1)
34.72	2.5835	27.4	(2,-2,0)
35.93	2.4992	100.0	(0,0,2)
37.40	2.4045	36.0	(2,1,1)
37.40	2.4045	36.0	(1,2,1)
38.53	2.3364	4.0	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.88327

eV/atom

Energy/atom

-13.41270

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4127

eV/atom

Volume/atom

15.74

Å³

c/a Ratio

0.7459

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9574

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

0.0909

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.593%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9464

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-93.580

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflmj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294469

Reference Citation

The crystal structure and related material properties of Ca6OsRuN6 were obtained from the Materials Project database (MP-ID: mp-3294469, 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_Ca6OsRuN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70109906
_cell_length_b   6.70108572
_cell_length_c   4.99845493
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.89711669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6OsRuN6
_chemical_formula_sum   'Ca6 Os1 Ru1 N6'
_cell_volume   220.40651517
_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
  Ca  Ca0  1  0.66938713  0.90268952  0.75000000  1.0
  Ca  Ca1  1  0.39357185  0.60642715  0.25000000  1.0
  Ca  Ca2  1  0.90231051  0.66799660  0.25000000  1.0
  Ca  Ca3  1  0.60579810  0.39420290  0.75000000  1.0
  Ca  Ca4  1  0.33200440  0.09769149  0.25000000  1.0
  Ca  Ca5  1  0.09730848  0.33061187  0.75000000  1.0
  Os  Os6  1  0.19066566  0.80933534  0.75000000  1.0
  Ru  Ru7  1  0.80939713  0.19060287  0.25000000  1.0
  N  N8  1  0.67220086  0.92000256  0.25000000  1.0
  N  N9  1  0.37749416  0.62250484  0.75000000  1.0
  N  N10  1  0.62268428  0.37731572  0.25000000  1.0
  N  N11  1  0.91898824  0.67181025  0.75000000  1.0
  N  N12  1  0.32818875  0.08100976  0.75000000  1.0
  N  N13  1  0.07999844  0.32779914  0.25000000  1.0

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