AcBRu2C

High-Entropy Materials HEA

MP-ID: mp-3251913 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

AcBRu2C

MP-ID

mp-3251913

Elements

Sites

Density

9.8572

g/cm³

Volume

152.28

Å³

Cell a

6.9479

Cell b

6.0618

Cell c

5.6261

α Angle

72.84

β Angle

56.47

γ Angle

50.69

Space Group

F222

Point Group

222

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
18.99	4.6730	11.3	(1,0,0)
25.79	3.4546	39.8	(2,1,1)
31.08	2.8778	80.7	(2,1,0)
31.08	2.8778	26.9	(1,2,0)
33.14	2.7031	29.2	(1,0,-1)
33.34	2.6878	1.6	(2,0,1)
33.34	2.6878	4.8	(2,1,2)
34.23	2.6199	100.0	(1,-1,0)
38.76	2.3233	36.4	(2,0,2)
41.72	2.1648	27.6	(3,1,1)
41.72	2.1648	27.6	(0,2,-1)
44.82	2.0222	1.7	(1,-1,-1)
47.29	1.9222	5.7	(3,2,0)
47.29	1.9222	11.4	(2,2,-1)
47.29	1.9222	5.7	(2,3,0)
51.67	1.7691	13.2	(2,0,-1)
51.67	1.7691	13.2	(2,3,2)
51.89	1.7619	6.7	(3,0,1)
51.89	1.7619	6.7	(1,0,3)
53.19	1.7221	1.3	(1,-2,0)
55.38	1.6591	4.1	(4,2,1)
55.38	1.6591	4.1	(4,3,2)
55.38	1.6591	8.2	(1,2,-2)
57.04	1.6145	5.4	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.36030

eV/atom

Energy/atom

-27.71632

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7163

eV/atom

Volume/atom

15.23

Å³

c/a Ratio

0.8098

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.6628

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.888%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4884

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdanp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251913

Reference Citation

The crystal structure and related material properties of AcBRu2C were obtained from the Materials Project database (MP-ID: mp-3251913, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_AcBRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94786914
_cell_length_b   6.06175128
_cell_length_c   5.62611883
_cell_angle_alpha   72.83916932
_cell_angle_beta   56.47245848
_cell_angle_gamma   50.68836433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcBRu2C
_chemical_formula_sum   'Ac2 B2 Ru4 C2'
_cell_volume   152.27502795
_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
  Ac  Ac0  1  0.00000000  0.00000000  0.00000000  1.0
  Ac  Ac1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.92347768  0.57652232  0.92347768  1.0
  B  B3  1  0.57652232  0.92347768  0.57652232  1.0
  Ru  Ru4  1  0.61081579  0.61081579  0.88918421  1.0
  Ru  Ru5  1  0.62932174  0.62932174  0.37067726  1.0
  Ru  Ru6  1  0.37067726  0.37067826  0.62932174  1.0
  Ru  Ru7  1  0.88918521  0.88918421  0.61081479  1.0
  C  C8  1  0.67405246  0.32594754  0.67405246  1.0
  C  C9  1  0.32594754  0.67405246  0.32594754  1.0

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