AcCe(BRu)4

High-Entropy Materials HEA

MP-ID: mp-3252566 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

AcCe(BRu)4

MP-ID

mp-3252566

Elements

Sites

Density

8.8790

g/cm³

Volume

152.35

Å³

Cell a

6.8703

Cell b

6.0510

Cell c

5.6263

α Angle

71.98

β Angle

56.88

γ Angle

51.15

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
17.36	5.1069	2.5	(1,1,0)
18.86	4.7060	7.6	(1,0,0)
19.31	4.5958	2.2	(1,0,1)
26.08	3.4161	26.2	(2,1,1)
31.22	2.8649	26.5	(2,1,0)
31.22	2.8649	79.6	(1,1,-1)
32.69	2.7393	10.7	(1,0,-1)
32.69	2.7393	10.7	(1,2,1)
33.51	2.6741	3.8	(2,0,1)
33.81	2.6512	100.0	(1,1,2)
39.20	2.2979	34.3	(2,0,2)
42.04	2.1490	39.8	(3,1,1)
42.04	2.1490	13.3	(0,2,-1)
43.89	2.0628	1.1	(1,-1,-1)
47.71	1.9062	9.2	(3,2,0)
47.71	1.9062	9.2	(3,3,1)
50.99	1.7912	13.5	(2,0,-1)
50.99	1.7912	13.5	(2,3,2)
51.94	1.7605	2.3	(3,0,1)
51.94	1.7605	6.9	(1,0,3)
55.92	1.6442	3.3	(4,2,1)
55.92	1.6442	6.6	(4,3,2)
55.92	1.6442	3.3	(1,3,-1)
56.72	1.6229	12.7	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.54863

eV/atom

Energy/atom

-23.60479

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6048

eV/atom

Volume/atom

15.24

Å³

c/a Ratio

0.8189

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0571

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

1.3260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.961%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4103

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.624

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252566

Reference Citation

The crystal structure and related material properties of AcCe(BRu)4 were obtained from the Materials Project database (MP-ID: mp-3252566, 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_AcCe(BRu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87030255
_cell_length_b   6.05099741
_cell_length_c   5.62632790
_cell_angle_alpha   71.97505878
_cell_angle_beta   56.87933313
_cell_angle_gamma   51.14561264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcCe(BRu)4
_chemical_formula_sum   'Ac1 Ce1 B4 Ru4'
_cell_volume   152.35243811
_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  0.25000000  0.25000000  0.25000000  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.57369561  0.92630439  0.57369561  1.0
  B  B3  1  0.92630439  0.57369561  0.92630439  1.0
  B  B4  1  0.32235893  0.67764107  0.32235893  1.0
  B  B5  1  0.67764107  0.32235893  0.67764107  1.0
  Ru  Ru6  1  0.61297818  0.61297818  0.88702182  1.0
  Ru  Ru7  1  0.88702182  0.88702182  0.61297818  1.0
  Ru  Ru8  1  0.36411130  0.36411130  0.63588870  1.0
  Ru  Ru9  1  0.63588870  0.63588870  0.36411130  1.0

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