La12Ir(OsBr4)3

高熵材料 HEA

MP-ID: mp-3295253 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

La12Ir(OsBr4)3

MP-ID

mp-3295253

Elements

Sites

Density

6.1518

g/cm³

Volume

914.68

Å³

Cell a

10.5933

Cell b

10.5933

Cell c

10.5933

α Angle

109.48

β Angle

109.48

γ Angle

109.48

Space Group

R32

Point Group

Crystal System

Trigonal

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
10.23	8.6501	48.8	(1,0,-1)
10.23	8.6460	49.0	(1,0,0)
22.99	3.8681	8.1	(2,1,-2)
23.00	3.8670	8.1	(2,1,-1)
27.28	3.2694	1.1	(3,-1,-2)
27.28	3.2692	1.4	(3,0,-2)
27.28	3.2685	1.3	(3,0,-1)
27.29	3.2675	1.4	(2,1,0)
29.21	3.0575	100.0	(2,2,-2)
29.21	3.0575	50.0	(2,-2,2)
31.02	2.8832	3.3	(3,-2,-2)
31.02	2.8828	5.2	(3,1,-2)
31.02	2.8828	1.0	(1,-2,3)
31.03	2.8820	1.1	(2,2,-1)
31.03	2.8820	2.7	(3,0,0)
34.39	2.6080	3.4	(4,-1,-2)
34.39	2.6077	1.3	(4,-1,-1)
34.41	2.6063	1.5	(2,1,1)
37.49	2.3991	1.9	(4,-1,-3)
37.49	2.3990	2.1	(4,0,-3)
37.49	2.3988	5.0	(3,2,-3)
37.49	2.3988	2.5	(3,-3,2)
37.50	2.3983	9.3	(3,2,-2)
37.51	2.3977	1.9	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.59530

eV/atom

Energy/atom

-27.57240

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.5724

eV/atom

Volume/atom

32.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1294

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

1.4492

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.755%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8631

smaller = more stable mixing

VEC

4.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.703

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295253

Reference Citation

The crystal structure and related material properties of La12Ir(OsBr4)3 were obtained from the Materials Project database (MP-ID: mp-3295253, 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_La12Ir(OsBr4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.59329670
_cell_length_b   10.59329659
_cell_length_c   10.59329653
_cell_angle_alpha   109.48385648
_cell_angle_beta   109.48386125
_cell_angle_gamma   109.48385488
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Ir(OsBr4)3
_chemical_formula_sum   'La12 Ir1 Os3 Br12'
_cell_volume   914.67781845
_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
  La  La0  1  0.26556952  0.75000000  0.23443048  1.0
  La  La1  1  0.48367707  0.75000000  0.01632293  1.0
  La  La2  1  0.23175753  0.46722177  0.48588154  1.0
  La  La3  1  0.01411846  0.03277823  0.26824247  1.0
  La  La4  1  0.23443048  0.26556952  0.75000000  1.0
  La  La5  1  0.01632293  0.48367707  0.75000000  1.0
  La  La6  1  0.48588154  0.23175753  0.46722177  1.0
  La  La7  1  0.26824247  0.01411846  0.03277823  1.0
  La  La8  1  0.75000000  0.23443048  0.26556952  1.0
  La  La9  1  0.75000000  0.01632293  0.48367707  1.0
  La  La10  1  0.46722177  0.48588154  0.23175753  1.0
  La  La11  1  0.03277823  0.26824247  0.01411846  1.0
  Ir  Ir12  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os13  1  0.49912886  0.00087114  0.25000000  1.0
  Os  Os14  1  0.25000000  0.49912886  0.00087114  1.0
  Os  Os15  1  0.00087114  0.25000000  0.49912886  1.0
  Br  Br16  1  0.25000000  0.99429681  0.50570319  1.0
  Br  Br17  1  0.51090390  0.50544743  0.75547882  1.0
  Br  Br18  1  0.25000000  0.75577657  0.74422343  1.0
  Br  Br19  1  0.98909610  0.74452118  0.99455257  1.0
  Br  Br20  1  0.99429681  0.50570319  0.25000000  1.0
  Br  Br21  1  0.74452118  0.99455257  0.98909610  1.0
  Br  Br22  1  0.75577657  0.74422343  0.25000000  1.0
  Br  Br23  1  0.50544743  0.75547882  0.51090390  1.0
  Br  Br24  1  0.50570319  0.25000000  0.99429681  1.0
  Br  Br25  1  0.75547882  0.51090390  0.50544743  1.0
  Br  Br26  1  0.74422343  0.25000000  0.75577657  1.0
  Br  Br27  1  0.99455257  0.98909610  0.74452118  1.0

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