LaTh3(Ga3Rh)6

High-Entropy Materials HEA

MP-ID: mp-3292357 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LaTh3(Ga3Rh)6

MP-ID

mp-3292357

Elements

Sites

Density

9.3229

g/cm³

Volume

482.24

Å³

Cell a

7.6289

Cell b

7.6313

Cell c

9.5263

α Angle

90.00

β Angle

90.00

γ Angle

119.60

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
9.28	9.5263	4.3	(0,0,0,1)
13.35	6.6335	6.8	(1,0,-1,0)
13.43	6.5944	6.8	(1,-1,0,0)
16.28	5.4449	10.9	(0,1,-1,1)
16.28	5.4437	3.2	(1,0,-1,1)
16.35	5.4221	2.0	(1,-1,0,1)
22.99	3.8690	4.6	(1,0,-1,2)
23.03	3.8612	5.2	(1,-1,0,2)
25.01	3.5601	21.1	(1,1,-2,1)
25.14	3.5420	21.7	(1,-2,1,1)
25.15	3.5410	21.9	(2,-1,-1,1)
26.87	3.3178	1.4	(0,2,-2,0)
26.88	3.3167	4.5	(2,0,-2,0)
27.04	3.2972	13.8	(2,-2,0,0)
28.49	3.1332	17.5	(0,2,-2,1)
28.50	3.1323	12.3	(2,0,-2,1)
29.90	2.9887	23.5	(1,1,-2,2)
30.01	2.9779	25.5	(1,-2,1,2)
30.01	2.9773	25.1	(2,-1,-1,2)
31.23	2.8643	4.3	(0,1,-1,3)
31.23	2.8642	1.8	(1,0,-1,3)
32.90	2.7224	2.3	(0,2,-2,2)
32.91	2.7219	7.1	(2,0,-2,2)
33.04	2.7110	22.8	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.73920

eV/atom

Energy/atom

-22.20198

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2020

eV/atom

Volume/atom

17.22

Å³

c/a Ratio

1.2487

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

1.1120

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3046

smaller = more stable mixing

VEC

4.179

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfijd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292357

Reference Citation

The crystal structure and related material properties of LaTh3(Ga3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3292357, 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_LaTh3(Ga3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62887806
_cell_length_b   7.63127047
_cell_length_c   9.52629532
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.59716676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTh3(Ga3Rh)6
_chemical_formula_sum   'La1 Th3 Ga18 Rh6'
_cell_volume   482.23731509
_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  0.33009841  0.00256743  0.75000000  1.0
  Th  Th1  1  0.99863006  0.67051793  0.25000000  1.0
  Th  Th2  1  0.00148133  0.33028655  0.75000000  1.0
  Th  Th3  1  0.66959330  0.99765061  0.25000000  1.0
  Ga  Ga4  1  0.13334347  0.13304776  0.25000000  1.0
  Ga  Ga5  1  0.86697120  0.86798869  0.75000000  1.0
  Ga  Ga6  1  0.00713713  0.33497092  0.07734352  1.0
  Ga  Ga7  1  0.99439371  0.66666076  0.92310445  1.0
  Ga  Ga8  1  0.99439371  0.66666076  0.57689555  1.0
  Ga  Ga9  1  0.33518259  0.00731498  0.42395529  1.0
  Ga  Ga10  1  0.00713713  0.33497092  0.42265648  1.0
  Ga  Ga11  1  0.66330521  0.99269542  0.57694783  1.0
  Ga  Ga12  1  0.66330521  0.99269542  0.92305217  1.0
  Ga  Ga13  1  0.33518259  0.00731498  0.07604471  1.0
  Ga  Ga14  1  0.33841291  0.33723177  0.56070590  1.0
  Ga  Ga15  1  0.66159761  0.66142829  0.43889665  1.0
  Ga  Ga16  1  0.66159761  0.66142829  0.06110335  1.0
  Ga  Ga17  1  0.33841291  0.33723177  0.93929410  1.0
  Ga  Ga18  1  0.33965509  0.54227092  0.25000000  1.0
  Ga  Ga19  1  0.66124439  0.45711836  0.75000000  1.0
  Ga  Ga20  1  0.54340692  0.33946015  0.25000000  1.0
  Ga  Ga21  1  0.45587567  0.65911508  0.75000000  1.0
  Rh  Rh22  1  0.67429084  0.32972790  0.00176925  1.0
  Rh  Rh23  1  0.32799983  0.67047126  0.00203526  1.0
  Rh  Rh24  1  0.32799983  0.67047126  0.49796474  1.0
  Rh  Rh25  1  0.67429084  0.32972790  0.49823075  1.0
  Rh  Rh26  1  0.99753075  0.99948795  0.00215425  1.0
  Rh  Rh27  1  0.99753075  0.99948795  0.49784575  1.0

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