La12Ga8IrRh7

高熵材料 HEA

MP-ID: mp-3295093 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La12Ga8IrRh7

MP-ID

mp-3295093

Elements

Sites

Density

7.9176

g/cm³

Volume

657.96

Å³

Cell a

5.7909

Cell b

8.2483

Cell c

13.7748

α Angle

90.05

β Angle

89.96

γ Angle

90.08

Space Group

Point Group

Crystal System

Triclinic

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
6.42	13.7748	6.5	(0,0,1)
10.73	8.2483	2.5	(0,1,0)
12.50	7.0794	1.7	(0,1,-1)
12.51	7.0738	1.8	(0,1,1)
12.85	6.8874	17.5	(0,0,2)
15.30	5.7909	24.4	(1,0,0)
18.71	4.7427	2.7	(1,-1,0)
18.74	4.7363	6.7	(1,1,0)
19.79	4.4858	4.3	(1,-1,1)
19.81	4.4828	2.6	(1,-1,-1)
19.82	4.4790	4.3	(1,1,1)
19.82	4.4789	1.7	(1,1,-1)
20.03	4.4339	1.4	(1,0,2)
21.55	4.1242	15.5	(0,2,0)
22.50	3.9519	1.0	(0,2,-1)
22.51	3.9499	4.4	(0,2,1)
22.75	3.9081	3.2	(1,-1,2)
22.78	3.9042	8.9	(1,-1,-2)
22.79	3.9027	9.6	(1,1,2)
22.79	3.9025	5.7	(1,1,-2)
25.16	3.5397	27.6	(0,2,-2)
25.18	3.5369	24.1	(0,2,2)
25.87	3.4437	3.8	(0,0,4)
26.52	3.3616	3.7	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.83636

eV/atom

Energy/atom

-24.75752

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.7575

eV/atom

Volume/atom

23.50

Å³

c/a Ratio

2.3787

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.1866

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8657

J/mol·K

Ω Parameter

0.3962

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.618%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4968

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.247

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8560

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295093

Reference Citation

The crystal structure and related material properties of La12Ga8IrRh7 were obtained from the Materials Project database (MP-ID: mp-3295093, 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_La12Ga8IrRh7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79091977
_cell_length_b   8.24830514
_cell_length_c   13.77478940
_cell_angle_alpha   90.05172949
_cell_angle_beta   89.95967902
_cell_angle_gamma   90.08170014
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Ga8IrRh7
_chemical_formula_sum   'La12 Ga8 Ir1 Rh7'
_cell_volume   657.95548025
_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  0.63329557  0.25823536  0.24933280  1.0
  La  La1  1  0.36466131  0.73995546  0.74972922  1.0
  La  La2  1  0.36544979  0.76058941  0.24926729  1.0
  La  La3  1  0.63607738  0.24034116  0.74956848  1.0
  La  La4  1  0.15473527  0.39872943  0.09547577  1.0
  La  La5  1  0.84483854  0.59885984  0.90454689  1.0
  La  La6  1  0.84526112  0.59906951  0.59532404  1.0
  La  La7  1  0.84461211  0.90029652  0.40458971  1.0
  La  La8  1  0.15455459  0.40134527  0.40436109  1.0
  La  La9  1  0.15473226  0.09909163  0.59529411  1.0
  La  La10  1  0.15484226  0.09962672  0.90297396  1.0
  La  La11  1  0.84898093  0.90182215  0.09600123  1.0
  Ga  Ga12  1  0.14051558  0.10804762  0.25081441  1.0
  Ga  Ga13  1  0.85745816  0.89108932  0.75013084  1.0
  Ga  Ga14  1  0.85859354  0.60765861  0.24977275  1.0
  Ga  Ga15  1  0.14244821  0.39153367  0.74981426  1.0
  Ga  Ga16  1  0.62629431  0.25014688  0.99994348  1.0
  Ga  Ga17  1  0.37314313  0.75131311  0.00115479  1.0
  Ga  Ga18  1  0.37112645  0.74973897  0.49978532  1.0
  Ga  Ga19  1  0.62870208  0.24979426  0.49979042  1.0
  Ir  Ir20  1  0.36129163  0.03148632  0.09098826  1.0
  Rh  Rh21  1  0.63844597  0.96934333  0.91037941  1.0
  Rh  Rh22  1  0.63840191  0.96890582  0.58986290  1.0
  Rh  Rh23  1  0.63895290  0.53064518  0.41037645  1.0
  Rh  Rh24  1  0.36080972  0.03099935  0.41086299  1.0
  Rh  Rh25  1  0.36185567  0.46934508  0.58979901  1.0
  Rh  Rh26  1  0.35957458  0.47138881  0.91064485  1.0
  Rh  Rh27  1  0.64034403  0.53059920  0.08941528  1.0

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