La12AlGa7Rh8

高熵材料 HEA

MP-ID: mp-3295304 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

La12AlGa7Rh8

MP-ID

mp-3295304

Elements

Sites

Density

7.5681

g/cm³

Volume

659.37

Å³

Cell a

5.7890

Cell b

8.2528

Cell c

13.8014

α Angle

90.02

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
6.40	13.8014	1.7	(0,0,1)
12.83	6.9007	4.5	(0,0,2)
15.31	5.7890	8.4	(1,0,0)
18.72	4.7393	5.2	(1,1,0)
19.81	4.4826	1.2	(1,1,-1)
19.81	4.4822	3.0	(1,1,1)
21.54	4.1264	8.2	(0,2,0)
22.49	3.9532	2.7	(0,2,1)
22.76	3.9070	8.9	(1,1,-2)
22.76	3.9064	9.0	(1,1,2)
25.14	3.5420	15.7	(0,2,-2)
25.15	3.5411	16.5	(0,2,2)
25.82	3.4503	2.0	(0,0,4)
26.53	3.3602	3.7	(1,2,0)
27.01	3.3013	5.1	(1,1,-3)
27.01	3.3007	3.7	(1,1,3)
27.32	3.2650	3.3	(1,2,-1)
27.32	3.2646	2.0	(1,2,1)
29.07	3.0722	17.7	(0,2,-3)
29.07	3.0713	20.1	(0,2,3)
29.57	3.0213	5.9	(1,2,-2)
29.57	3.0208	5.7	(1,2,2)
30.15	2.9638	9.0	(1,0,4)
30.89	2.8945	8.9	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.83052

eV/atom

Energy/atom

-23.57548

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5755

eV/atom

Volume/atom

23.55

Å³

c/a Ratio

2.3841

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.3898

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4992

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8560

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295304

Reference Citation

The crystal structure and related material properties of La12AlGa7Rh8 were obtained from the Materials Project database (MP-ID: mp-3295304, 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_La12AlGa7Rh8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78903619
_cell_length_b   8.25280151
_cell_length_c   13.80134867
_cell_angle_alpha   90.01657925
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12AlGa7Rh8
_chemical_formula_sum   'La12 Al1 Ga7 Rh8'
_cell_volume   659.36998473
_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  0.63591951  0.25818114  0.25133864  1.0
  La  La1  1  0.36235061  0.73908477  0.74856369  1.0
  La  La2  1  0.36235061  0.76091523  0.25143631  1.0
  La  La3  1  0.63591951  0.24181886  0.74866136  1.0
  La  La4  1  0.15306812  0.40527651  0.09665918  1.0
  La  La5  1  0.84865658  0.60201430  0.90336817  1.0
  La  La6  1  0.84499944  0.59960021  0.59565422  1.0
  La  La7  1  0.84499944  0.90039979  0.40434578  1.0
  La  La8  1  0.15500013  0.40139883  0.40503229  1.0
  La  La9  1  0.15500013  0.09860117  0.59496771  1.0
  La  La10  1  0.15306812  0.09472349  0.90334082  1.0
  La  La11  1  0.84865658  0.89798570  0.09663183  1.0
  Al  Al12  1  0.61850693  0.25000000  0.00000000  1.0
  Ga  Ga13  1  0.14219813  0.10998836  0.24998110  1.0
  Ga  Ga14  1  0.85480322  0.89196217  0.74891983  1.0
  Ga  Ga15  1  0.85480322  0.60803783  0.25108017  1.0
  Ga  Ga16  1  0.14219813  0.39001164  0.75001890  1.0
  Ga  Ga17  1  0.37383918  0.75000000  0.00000000  1.0
  Ga  Ga18  1  0.37034454  0.75000000  0.50000000  1.0
  Ga  Ga19  1  0.62961766  0.25000000  0.50000000  1.0
  Rh  Rh20  1  0.36476972  0.03252690  0.09014786  1.0
  Rh  Rh21  1  0.64217982  0.97401039  0.91169850  1.0
  Rh  Rh22  1  0.63733084  0.96951535  0.58910813  1.0
  Rh  Rh23  1  0.63733084  0.53048465  0.41089187  1.0
  Rh  Rh24  1  0.36256972  0.03109434  0.40998852  1.0
  Rh  Rh25  1  0.36256972  0.46890566  0.59001148  1.0
  Rh  Rh26  1  0.36476972  0.46747310  0.90985214  1.0
  Rh  Rh27  1  0.64217982  0.52598961  0.08830150  1.0

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