Ac7Os(RuC3)3

High-Entropy Materials HEA

MP-ID: mp-3292217 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ac7Os(RuC3)3

MP-ID

mp-3292217

Elements

Sites

Density

9.1755

g/cm³

Volume

396.43

Å³

Cell a

6.7654

Cell b

6.7654

Cell c

12.2348

α Angle

71.35

β Angle

71.35

γ Angle

49.13

Space Group

Point Group

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
7.72	11.4533	2.1	(0,0,1)
14.58	6.0743	4.0	(1,1,1)
15.38	5.7600	2.4	(1,1,0)
15.47	5.7267	3.3	(0,0,2)
17.54	5.0549	1.4	(1,0,0)
17.58	5.0436	4.6	(1,1,2)
20.27	4.3815	5.5	(0,1,-1)
20.27	4.3815	5.5	(1,0,-1)
21.58	4.1181	4.5	(1,0,2)
21.58	4.1181	4.5	(0,1,2)
22.98	3.8701	2.4	(1,1,3)
23.30	3.8178	1.3	(0,0,3)
25.24	3.5291	1.1	(0,1,-2)
25.24	3.5291	1.1	(1,0,-2)
25.50	3.4931	11.1	(1,1,-2)
26.90	3.3141	89.7	(2,1,1)
27.01	3.3013	26.0	(1,0,3)
27.92	3.1956	10.5	(2,1,2)
29.19	3.0590	4.8	(2,2,1)
29.41	3.0371	5.8	(2,2,2)
29.55	3.0225	25.6	(1,1,4)
30.98	2.8862	74.3	(2,1,3)
31.05	2.8800	39.9	(2,2,0)
31.24	2.8633	19.6	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.26376

eV/atom

Energy/atom

-35.22607

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.2261

eV/atom

Volume/atom

19.82

Å³

c/a Ratio

1.8084

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1387

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.450

Element Family

Metalloid-Nonmetal

Solute Fraction

0.550

Interstitial Fraction

0.450

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1611

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6536

J/mol·K

Ω Parameter

3.1902

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.390%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6534

smaller = more stable mixing

VEC

4.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.290

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8376

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfidt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292217

Reference Citation

The crystal structure and related material properties of Ac7Os(RuC3)3 were obtained from the Materials Project database (MP-ID: mp-3292217, 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_Ac7Os(RuC3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76541556
_cell_length_b   6.76541593
_cell_length_c   12.23484005
_cell_angle_alpha   71.34648908
_cell_angle_beta   71.34647995
_cell_angle_gamma   49.13243165
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac7Os(RuC3)3
_chemical_formula_sum   'Ac7 Os1 Ru3 C9'
_cell_volume   396.43295301
_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
  Ac  Ac0  1  0.36459249  0.36459249  0.84873269  1.0
  Ac  Ac1  1  0.13717856  0.13717856  0.68529588  1.0
  Ac  Ac2  1  0.86305084  0.86305084  0.31521848  1.0
  Ac  Ac3  1  0.14676927  0.14676927  0.38240885  1.0
  Ac  Ac4  1  0.85504068  0.85504068  0.61655230  1.0
  Ac  Ac5  1  0.99877026  0.99877026  0.00047808  1.0
  Ac  Ac6  1  0.63358692  0.63358692  0.15245939  1.0
  Os  Os7  1  0.63532521  0.63532521  0.85779840  1.0
  Ru  Ru8  1  0.36451450  0.36451450  0.14256009  1.0
  Ru  Ru9  1  0.55981417  0.55981417  0.57323536  1.0
  Ru  Ru10  1  0.43978361  0.43978361  0.42675857  1.0
  C  C11  1  0.39295378  0.39295378  0.28904683  1.0
  C  C12  1  0.90738822  0.90738822  0.82499703  1.0
  C  C13  1  0.39351462  0.39351462  0.60729128  1.0
  C  C14  1  0.20793107  0.20793107  0.14216034  1.0
  C  C15  1  0.79255441  0.79255441  0.85599527  1.0
  C  C16  1  0.50069186  0.50069186  0.99972738  1.0
  C  C17  1  0.09322095  0.09322095  0.17418643  1.0
  C  C18  1  0.60676607  0.60676607  0.71165572  1.0
  C  C19  1  0.60655350  0.60655350  0.39344264  1.0

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