Ac3RuBr3

高熵材料 HEA

MP-ID: mp-3295525 · Space group: I4_132 (#214)

Materials Project API

Basic Information

Formula

Ac3RuBr3

MP-ID

mp-3295525

Elements

Sites

Density

6.7142

g/cm³

Volume

1,010.82

Å³

Cell a

10.9504

Cell b

10.9504

Cell c

10.9504

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I4_132

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
9.89	8.9410	54.1	(1,0,0)
17.18	5.1621	2.0	(1,0,1)
22.23	3.9985	5.9	(2,1,-1)
24.39	3.6502	15.6	(1,1,1)
26.37	3.3794	21.9	(2,1,0)
28.23	3.1611	100.0	(2,2,-2)
29.98	2.9803	6.9	(2,2,-1)
33.23	2.6958	14.8	(2,1,1)
36.22	2.4798	13.0	(3,2,-2)
39.02	2.3086	1.2	(3,2,-1)
40.35	2.2353	47.7	(4,0,0)
40.35	2.2353	23.9	(0,0,4)
41.65	2.1685	4.3	(4,1,-1)
44.15	2.0512	1.1	(3,3,-2)
46.55	1.9511	2.6	(4,1,0)
46.55	1.9511	6.3	(5,0,-4)
47.71	1.9062	5.7	(3,3,-1)
48.85	1.8643	1.5	(5,-2,-4)
49.97	1.8251	12.0	(2,2,2)
49.97	1.8251	12.0	(2,2,-6)
51.08	1.7882	7.1	(4,3,-3)
53.23	1.7207	7.2	(4,3,-2)
53.23	1.7207	6.4	(6,-4,-1)
57.38	1.6059	6.9	(4,3,-1)

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Energy Properties

Formation Energy/atom

-1.47870

eV/atom

Energy/atom

-40.20922

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.2092

eV/atom

Volume/atom

36.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3451

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.429

Element Family

Actinide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.839%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8631

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295525

Reference Citation

The crystal structure and related material properties of Ac3RuBr3 were obtained from the Materials Project database (MP-ID: mp-3295525, 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_Ac3RuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.95043907
_cell_length_b   10.95043878
_cell_length_c   10.95043857
_cell_angle_alpha   109.47122208
_cell_angle_beta   109.47122154
_cell_angle_gamma   109.47121512
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3RuBr3
_chemical_formula_sum   'Ac12 Ru4 Br12'
_cell_volume   1010.81736460
_cell_formula_units_Z   4
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  0.26578430  0.75000000  0.23421570  1.0
  Ac  Ac1  1  0.48421570  0.75000000  0.01578430  1.0
  Ac  Ac2  1  0.23421570  0.46842941  0.48421570  1.0
  Ac  Ac3  1  0.01578430  0.03157059  0.26578430  1.0
  Ac  Ac4  1  0.23421570  0.26578430  0.75000000  1.0
  Ac  Ac5  1  0.01578430  0.48421570  0.75000000  1.0
  Ac  Ac6  1  0.48421570  0.23421570  0.46842941  1.0
  Ac  Ac7  1  0.26578430  0.01578430  0.03157059  1.0
  Ac  Ac8  1  0.75000000  0.23421570  0.26578430  1.0
  Ac  Ac9  1  0.75000000  0.01578430  0.48421570  1.0
  Ac  Ac10  1  0.46842941  0.48421570  0.23421570  1.0
  Ac  Ac11  1  0.03157059  0.26578430  0.01578430  1.0
  Ru  Ru12  1  0.50000000  0.00000000  0.25000000  1.0
  Ru  Ru13  1  0.25000000  0.50000000  0.00000000  1.0
  Ru  Ru14  1  0.00000000  0.25000000  0.50000000  1.0
  Ru  Ru15  1  0.25000000  0.25000000  0.25000000  1.0
  Br  Br16  1  0.25000000  0.99268649  0.50731351  1.0
  Br  Br17  1  0.51462803  0.50731351  0.75731351  1.0
  Br  Br18  1  0.25000000  0.75731351  0.74268649  1.0
  Br  Br19  1  0.98537197  0.74268649  0.99268649  1.0
  Br  Br20  1  0.99268649  0.50731351  0.25000000  1.0
  Br  Br21  1  0.74268649  0.99268649  0.98537197  1.0
  Br  Br22  1  0.75731351  0.74268649  0.25000000  1.0
  Br  Br23  1  0.50731351  0.75731351  0.51462803  1.0
  Br  Br24  1  0.50731351  0.25000000  0.99268649  1.0
  Br  Br25  1  0.75731351  0.51462803  0.50731351  1.0
  Br  Br26  1  0.74268649  0.25000000  0.75731351  1.0
  Br  Br27  1  0.99268649  0.98537197  0.74268649  1.0

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