Ac(BRu)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294668 · Space group: P4_2/n (#86)

Materials Project API

Basic Information

Formula

Ac(BRu)4

MP-ID

mp-3294668

Elements

Sites

Density

9.5648

g/cm³

Volume

234.21

Å³

Cell a

7.6653

Cell b

7.6653

Cell c

3.9861

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/n

Point Group

4/m

Crystal System

Tetragonal

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
23.21	3.8326	21.2	(2,0,0)
25.18	3.5365	33.0	(1,0,1)
27.78	3.2112	8.3	(1,1,1)
32.41	2.7627	2.0	(2,0,1)
33.05	2.7101	10.5	(2,2,0)
34.51	2.5991	100.0	(2,1,1)
37.09	2.4240	65.8	(3,1,0)
40.24	2.2412	14.8	(2,2,1)
42.00	2.1511	5.2	(3,0,1)
43.71	2.0711	8.6	(3,1,1)
45.51	1.9930	5.2	(0,0,2)
47.12	1.9289	14.6	(1,0,2)
47.44	1.9163	1.7	(4,0,0)
48.53	1.8758	23.7	(3,2,1)
48.68	1.8706	4.8	(1,1,2)
51.70	1.7682	6.4	(2,0,2)
53.46	1.7140	9.8	(4,2,0)
54.46	1.6849	13.6	(4,1,1)
57.39	1.6056	4.8	(2,2,2)
58.76	1.5715	7.2	(3,0,2)
60.10	1.5395	12.7	(3,1,2)
61.70	1.5033	11.7	(5,1,0)
64.04	1.4540	1.0	(3,2,2)
65.20	1.4309	20.7	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.46847

eV/atom

Energy/atom

-22.65969

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6597

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

0.5200

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0173

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

1.9714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.492%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3293

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.562

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

B-rich Multi-Component

Matrix Element

B · 0.444

Related Tasks

Related computation task IDs (1)

aaahflua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294668

Reference Citation

The crystal structure and related material properties of Ac(BRu)4 were obtained from the Materials Project database (MP-ID: mp-3294668, 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_Ac(BRu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66528147
_cell_length_b   7.66528147
_cell_length_c   3.98604810
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac(BRu)4
_chemical_formula_sum   'Ac2 B8 Ru8'
_cell_volume   234.20639467
_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  0.50000000  0.50000000  0.00000000  1.0
  Ac  Ac1  1  0.00000000  0.00000000  0.50000000  1.0
  B  B2  1  0.66560032  0.78742933  0.60644235  1.0
  B  B3  1  0.28742933  0.83439968  0.10644235  1.0
  B  B4  1  0.83439968  0.71257067  0.89355765  1.0
  B  B5  1  0.21257067  0.66560032  0.39355765  1.0
  B  B6  1  0.78742933  0.33439968  0.39355765  1.0
  B  B7  1  0.16560032  0.28742933  0.89355765  1.0
  B  B8  1  0.71257067  0.16560032  0.10644235  1.0
  B  B9  1  0.33439968  0.21257067  0.60644235  1.0
  Ru  Ru10  1  0.35638468  0.10625958  0.10568295  1.0
  Ru  Ru11  1  0.39374042  0.85638468  0.60568295  1.0
  Ru  Ru12  1  0.10625958  0.64361532  0.89431705  1.0
  Ru  Ru13  1  0.14361532  0.39374042  0.39431705  1.0
  Ru  Ru14  1  0.85638468  0.60625958  0.39431705  1.0
  Ru  Ru15  1  0.89374042  0.35638468  0.89431705  1.0
  Ru  Ru16  1  0.64361532  0.89374042  0.10568295  1.0
  Ru  Ru17  1  0.60625958  0.14361532  0.60568295  1.0

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