La13TbRh5Au

High-Entropy Materials HEA

MP-ID: mp-3296778 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

La13TbRh5Au

MP-ID

mp-3296778

Elements

Sites

Density

7.4866

g/cm³

Volume

593.59

Å³

Cell a

10.1545

Cell b

10.2266

Cell c

6.5850

α Angle

90.31

β Angle

90.00

γ Angle

119.77

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
9.96	8.8771	7.5	(0,1,0)
13.45	6.5849	1.7	(0,0,1)
16.71	5.3047	6.5	(0,1,-1)
16.78	5.2833	30.9	(1,-1,1)
16.81	5.2728	5.7	(0,1,1)
16.83	5.2675	15.4	(1,-1,-1)
16.83	5.2675	15.4	(1,0,1)
17.34	5.1131	18.0	(1,-2,0)
17.47	5.0773	2.1	(2,-1,0)
20.00	4.4385	3.2	(0,2,0)
20.15	4.4073	7.2	(2,-2,0)
21.95	4.0492	2.6	(1,-2,1)
22.07	4.0279	2.3	(1,-2,-1)
24.27	3.6679	4.5	(2,-2,1)
26.59	3.3518	6.3	(1,-3,0)
26.68	3.3417	29.1	(2,-3,0)
26.81	3.3250	15.9	(3,-2,0)
27.08	3.2924	25.6	(0,0,2)
28.86	3.0933	39.0	(0,1,-2)
28.92	3.0875	87.3	(1,-1,2)
28.98	3.0811	67.6	(1,-1,-2)
28.98	3.0806	25.6	(0,1,2)
29.84	2.9943	56.2	(1,-3,1)
29.93	2.9856	91.6	(2,-3,1)

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Energy Properties

Formation Energy/atom

-0.59005

eV/atom

Energy/atom

-30.04879

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0488

eV/atom

Volume/atom

29.68

Å³

c/a Ratio

0.6485

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6387

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.650

Element Family

Lanthanide

Solute Fraction

0.350

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9262

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7001

J/mol·K

Ω Parameter

0.3748

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5631

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6681

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296778

Reference Citation

The crystal structure and related material properties of La13TbRh5Au were obtained from the Materials Project database (MP-ID: mp-3296778, 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_La13TbRh5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.15450010
_cell_length_b   10.22662564
_cell_length_c   6.58499320
_cell_angle_alpha   90.31383928
_cell_angle_beta   89.99999998
_cell_angle_gamma   119.76697722
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La13TbRh5Au
_chemical_formula_sum   'La13 Tb1 Rh5 Au1'
_cell_volume   593.58539168
_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  0.33802099  0.67604398  0.06473019  1.0
  La  La1  1  0.87698354  0.75396809  0.78401413  1.0
  La  La2  1  0.26068950  0.11867634  0.78242806  1.0
  La  La3  1  0.85798784  0.11867634  0.78242806  1.0
  La  La4  1  0.12474311  0.24948621  0.29909151  1.0
  La  La5  1  0.75100763  0.87669791  0.28570974  1.0
  La  La6  1  0.12568928  0.87669791  0.28570974  1.0
  La  La7  1  0.45762568  0.91525136  0.59332093  1.0
  La  La8  1  0.06213142  0.54074577  0.59443801  1.0
  La  La9  1  0.47861436  0.54074577  0.59443801  1.0
  La  La10  1  0.54044536  0.08088871  0.10779242  1.0
  La  La11  1  0.91907703  0.46437211  0.09560902  1.0
  La  La12  1  0.54529608  0.46437211  0.09560902  1.0
  Tb  Tb13  1  0.66442769  0.32885338  0.55717154  1.0
  Rh  Rh14  1  0.62500649  0.80802807  0.82634940  1.0
  Rh  Rh15  1  0.18302258  0.80802807  0.82634940  1.0
  Rh  Rh16  1  0.81092257  0.62184713  0.33285034  1.0
  Rh  Rh17  1  0.37764921  0.19126655  0.33454045  1.0
  Rh  Rh18  1  0.81361634  0.19126655  0.33454045  1.0
  Au  Au19  1  0.18704332  0.37408664  0.83793060  1.0

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