La2CuH8Rh

High-Entropy Materials HEA

MP-ID: mp-3251571 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

La2CuH8Rh

MP-ID

mp-3251571

Elements

Sites

Density

6.1942

g/cm³

Volume

121.26

Å³

Cell a

6.4448

Cell b

6.4448

Cell c

5.0269

α Angle

90.00

β Angle

90.00

γ Angle

144.50

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.43	6.1379	5.6	(1,-1,0)
17.64	5.0269	1.9	(0,0,1)
22.87	3.8891	8.5	(1,-1,-1)
22.87	3.8891	8.5	(1,-1,1)
23.77	3.7428	1.9	(1,0,0)
29.10	3.0690	60.6	(2,-2,0)
29.76	3.0021	33.3	(0,1,1)
29.76	3.0021	100.0	(1,0,1)
31.56	2.8344	10.8	(1,-2,0)
31.56	2.8344	10.8	(2,-1,0)
34.23	2.6194	7.7	(2,-2,-1)
34.23	2.6194	7.7	(2,-2,1)
35.72	2.5135	44.5	(0,0,2)
36.39	2.4690	71.8	(2,-1,-1)
36.39	2.4690	23.9	(2,-1,1)
38.71	2.3260	1.0	(1,-1,2)
43.36	2.0866	1.2	(1,0,2)
46.20	1.9650	22.8	(1,1,0)
46.71	1.9445	16.8	(2,-2,-2)
46.71	1.9445	16.8	(2,-2,2)
47.25	1.9237	4.3	(2,-3,-1)
47.25	1.9237	8.5	(3,-2,-1)
47.25	1.9237	4.3	(3,-2,1)
48.01	1.8950	4.0	(3,-3,-1)

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Energy Properties

Formation Energy/atom

-0.55884

eV/atom

Energy/atom

-10.73496

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7350

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

0.7800

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

1.1868

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

95.264%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4111

smaller = more stable mixing

VEC

2.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.497

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251571

Reference Citation

The crystal structure and related material properties of La2CuH8Rh were obtained from the Materials Project database (MP-ID: mp-3251571, 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_La2CuH8Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44479401
_cell_length_b   6.44479453
_cell_length_c   5.02694320
_cell_angle_alpha   89.99998368
_cell_angle_beta   90.00001625
_cell_angle_gamma   144.49644004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuH8Rh
_chemical_formula_sum   'La2 Cu1 H8 Rh1'
_cell_volume   121.25899348
_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  0.13074616  0.86925384  0.29132748  1.0
  La  La1  1  0.86625102  0.13374898  0.79126918  1.0
  Cu  Cu2  1  0.59989525  0.40010475  0.79154396  1.0
  H  H3  1  0.30772356  0.69227644  0.04970987  1.0
  H  H4  1  0.69067249  0.30932751  0.54338011  1.0
  H  H5  1  0.30743471  0.69256529  0.53258120  1.0
  H  H6  1  0.69090599  0.30909401  0.03915744  1.0
  H  H7  1  0.08273220  0.91726780  0.79145113  1.0
  H  H8  1  0.91126538  0.08873462  0.29137816  1.0
  H  H9  1  0.50191905  0.49808095  0.04302488  1.0
  H  H10  1  0.50123571  0.49876429  0.54162300  1.0
  Rh  Rh11  1  0.40921746  0.59078254  0.29155061  1.0

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