Ac3OsBr3

High-Entropy Materials HEA

MP-ID: mp-3292726 · Space group: I4_132 (#214)

Materials Project API

Basic Information

Formula

Ac3OsBr3

MP-ID

mp-3292726

Elements

Sites

Density

7.2650

g/cm³

Volume

1,015.70

Å³

Cell a

10.9680

Cell b

10.9680

Cell c

10.9680

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
9.88	8.9554	74.0	(1,0,0)
22.20	4.0050	10.3	(2,1,-1)
24.35	3.6560	6.6	(3,-1,-1)
26.33	3.3848	9.7	(2,1,0)
28.18	3.1662	100.0	(2,2,-2)
29.93	2.9851	10.2	(3,0,0)
33.18	2.7001	8.4	(4,-1,-1)
36.16	2.4838	18.1	(3,1,0)
38.95	2.3123	1.2	(2,3,-1)
38.95	2.3123	1.7	(4,1,-2)
40.28	2.2388	72.3	(4,0,0)
41.58	2.1720	4.0	(1,4,-1)
41.58	2.1720	2.0	(4,1,-1)
46.47	1.9542	11.4	(4,1,0)
47.63	1.9093	1.9	(3,3,-1)
49.89	1.8280	24.5	(6,-2,-2)
50.99	1.7911	9.5	(5,0,0)
53.14	1.7235	7.5	(4,1,1)
53.14	1.7235	1.6	(4,-2,3)
57.28	1.6084	8.2	(5,1,0)
58.28	1.5831	7.2	(4,4,-4)
58.28	1.5831	3.6	(4,-4,4)
59.28	1.5589	4.2	(5,2,-1)
63.15	1.4723	1.1	(1,6,-1)

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Energy Properties

Formation Energy/atom

-1.44917

eV/atom

Energy/atom

-44.11693

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.1169

eV/atom

Volume/atom

36.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.429

Element Family

Actinide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

24.772%

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)

aaahfixi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292726

Reference Citation

The crystal structure and related material properties of Ac3OsBr3 were obtained from the Materials Project database (MP-ID: mp-3292726, 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_Ac3OsBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.96803259
_cell_length_b   10.96803309
_cell_length_c   10.96803318
_cell_angle_alpha   109.47122080
_cell_angle_beta   109.47122172
_cell_angle_gamma   109.47121862
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3OsBr3
_chemical_formula_sum   'Ac12 Os4 Br12'
_cell_volume   1015.69742850
_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  0.46794720  0.48397360  0.23397360  1.0
  Ac  Ac1  1  0.75000000  0.23397360  0.26602640  1.0
  Ac  Ac2  1  0.75000000  0.01602640  0.48397360  1.0
  Ac  Ac3  1  0.23397360  0.46794720  0.48397360  1.0
  Ac  Ac4  1  0.26602640  0.75000000  0.23397360  1.0
  Ac  Ac5  1  0.03205280  0.26602640  0.01602640  1.0
  Ac  Ac6  1  0.01602640  0.03205280  0.26602640  1.0
  Ac  Ac7  1  0.48397360  0.75000000  0.01602640  1.0
  Ac  Ac8  1  0.48397360  0.23397360  0.46794720  1.0
  Ac  Ac9  1  0.01602640  0.48397360  0.75000000  1.0
  Ac  Ac10  1  0.26602640  0.01602640  0.03205280  1.0
  Ac  Ac11  1  0.23397360  0.26602640  0.75000000  1.0
  Os  Os12  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os13  1  0.50000000  0.00000000  0.25000000  1.0
  Os  Os14  1  0.00000000  0.25000000  0.50000000  1.0
  Os  Os15  1  0.25000000  0.50000000  0.00000000  1.0
  Br  Br16  1  0.25000000  0.75610793  0.74389207  1.0
  Br  Br17  1  0.51221686  0.50610793  0.75610793  1.0
  Br  Br18  1  0.98778314  0.74389207  0.99389207  1.0
  Br  Br19  1  0.74389207  0.25000000  0.75610793  1.0
  Br  Br20  1  0.99389207  0.98778314  0.74389207  1.0
  Br  Br21  1  0.25000000  0.99389207  0.50610793  1.0
  Br  Br22  1  0.75610793  0.51221686  0.50610793  1.0
  Br  Br23  1  0.50610793  0.25000000  0.99389207  1.0
  Br  Br24  1  0.75610793  0.74389207  0.25000000  1.0
  Br  Br25  1  0.74389207  0.99389207  0.98778314  1.0
  Br  Br26  1  0.99389207  0.50610793  0.25000000  1.0
  Br  Br27  1  0.50610793  0.75610793  0.51221686  1.0

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