LaTb4(RhO6)2

High-Entropy Materials HEA

MP-ID: mp-3294191 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LaTb4(RhO6)2

MP-ID

mp-3294191

Elements

Sites

Density

7.5090

g/cm³

Volume

259.27

Å³

Cell a

6.9017

Cell b

6.9017

Cell c

7.3670

α Angle

74.62

β Angle

74.62

γ Angle

50.61

Space Group

C2/m

Point Group

2/m

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
12.57	7.0427	3.0	(0,0,1)
14.85	5.9648	6.0	(1,1,0)
16.42	5.3997	4.7	(1,1,1)
16.76	5.2886	1.9	(0,1,0)
16.76	5.2886	1.9	(1,0,0)
19.64	4.5208	4.0	(1,0,1)
22.18	4.0084	4.1	(1,1,-1)
22.30	3.9873	6.8	(1,0,-1)
25.29	3.5213	3.1	(0,0,2)
25.32	3.5177	3.7	(1,1,2)
26.92	3.3118	6.0	(2,1,1)
27.04	3.2975	47.8	(1,2,0)
27.04	3.2975	47.8	(2,1,0)
28.57	3.1246	100.0	(1,0,2)
28.88	3.0913	1.4	(2,2,1)
29.96	2.9824	15.4	(2,2,0)
30.30	2.9501	17.6	(1,-1,0)
32.32	2.7696	13.3	(1,0,-2)
32.37	2.7661	14.1	(2,1,2)
32.67	2.7412	2.8	(2,1,-1)
32.92	2.7210	15.6	(1,-1,1)
33.12	2.7047	29.8	(1,1,-2)
33.18	2.6998	29.1	(2,2,2)
33.90	2.6443	10.4	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.89939

eV/atom

Energy/atom

-17.35168

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3517

eV/atom

Volume/atom

13.65

Å³

c/a Ratio

1.0674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0102

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3989

J/mol·K

Ω Parameter

7.5458

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.303%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0189

smaller = more stable mixing

VEC

5.526

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.752

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7287

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294191

Reference Citation

The crystal structure and related material properties of LaTb4(RhO6)2 were obtained from the Materials Project database (MP-ID: mp-3294191, 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_LaTb4(RhO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90172044
_cell_length_b   6.90172110
_cell_length_c   7.36699879
_cell_angle_alpha   74.61606169
_cell_angle_beta   74.61605740
_cell_angle_gamma   50.60999840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTb4(RhO6)2
_chemical_formula_sum   'La1 Tb4 Rh2 O12'
_cell_volume   259.26543430
_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  0.00000000  0.00000000  0.50000000  1.0
  Tb  Tb1  1  0.30493908  0.30493908  0.35889827  1.0
  Tb  Tb2  1  0.69506092  0.69506092  0.64110173  1.0
  Tb  Tb3  1  0.30558977  0.30558977  0.83377799  1.0
  Tb  Tb4  1  0.69441023  0.69441023  0.16622201  1.0
  Rh  Rh5  1  0.75240126  0.24759874  1.00000000  1.0
  Rh  Rh6  1  0.24759874  0.75240126  0.00000000  1.0
  O  O7  1  0.89875251  0.42661129  0.91990373  1.0
  O  O8  1  0.42661129  0.89875251  0.91990373  1.0
  O  O9  1  0.10124749  0.57338871  0.08009627  1.0
  O  O10  1  0.57338871  0.10124749  0.08009627  1.0
  O  O11  1  0.09446773  0.58551923  0.58121100  1.0
  O  O12  1  0.58551923  0.09446773  0.58121100  1.0
  O  O13  1  0.90553227  0.41448077  0.41878900  1.0
  O  O14  1  0.41448077  0.90553227  0.41878900  1.0
  O  O15  1  0.00103369  0.00103369  0.82591191  1.0
  O  O16  1  0.99896631  0.99896631  0.17408809  1.0
  O  O17  1  0.49942441  0.49942441  0.81336184  1.0
  O  O18  1  0.50057559  0.50057559  0.18663816  1.0

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