LaCdGa2Au3

High-Entropy Materials HEA

MP-ID: mp-3292974 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

LaCdGa2Au3

MP-ID

mp-3292974

Elements

Sites

Density

11.3512

g/cm³

Volume

287.21

Å³

Cell a

4.4674

Cell b

7.2057

Cell c

8.9223

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

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
9.91	8.9223	8.8	(0,0,1)
15.81	5.6058	2.2	(0,1,1)
19.90	4.4611	5.2	(0,0,2)
22.25	3.9946	1.0	(1,0,1)
23.43	3.7969	3.9	(1,1,0)
25.50	3.4937	4.6	(1,1,1)
26.68	3.3408	31.6	(0,2,1)
28.27	3.1567	10.9	(1,0,2)
30.05	2.9741	8.6	(0,0,3)
30.93	2.8914	26.2	(1,1,2)
31.93	2.8029	2.3	(0,2,2)
32.57	2.7491	24.8	(0,1,3)
33.49	2.6754	100.0	(1,2,1)
36.29	2.4757	22.1	(1,0,3)
37.89	2.3743	16.9	(1,2,2)
38.45	2.3413	13.1	(1,1,3)
38.83	2.3193	1.2	(0,3,1)
39.28	2.2936	2.4	(0,2,3)
40.38	2.2337	43.2	(2,0,0)
40.44	2.2306	5.4	(0,0,4)
42.42	2.1308	3.8	(0,1,4)
42.74	2.1155	9.5	(1,3,0)
43.99	2.0584	4.6	(1,3,1)
44.40	2.0404	37.2	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.61712

eV/atom

Energy/atom

-32.68715

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6872

eV/atom

Volume/atom

20.52

Å³

c/a Ratio

1.9972

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

Au · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.2661

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.832%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5145

smaller = more stable mixing

VEC

7.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.508

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjgw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292974

Reference Citation

The crystal structure and related material properties of LaCdGa2Au3 were obtained from the Materials Project database (MP-ID: mp-3292974, 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_LaCdGa2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46734751
_cell_length_b   7.20568772
_cell_length_c   8.92227661
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCdGa2Au3
_chemical_formula_sum   'La2 Cd2 Ga4 Au6'
_cell_volume   287.21085957
_cell_formula_units_Z   2
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  0.50000000  0.00000000  0.74886578  1.0
  La  La1  1  0.00000000  0.50000000  0.25113422  1.0
  Cd  Cd2  1  0.00000000  0.00000000  0.35946399  1.0
  Cd  Cd3  1  0.50000000  0.50000000  0.64053601  1.0
  Ga  Ga4  1  0.00000000  0.30965886  0.88734500  1.0
  Ga  Ga5  1  0.50000000  0.19034114  0.11265500  1.0
  Ga  Ga6  1  0.00000000  0.69034114  0.88734500  1.0
  Ga  Ga7  1  0.50000000  0.80965886  0.11265500  1.0
  Au  Au8  1  0.00000000  0.74358408  0.60212288  1.0
  Au  Au9  1  0.50000000  0.75641592  0.39787712  1.0
  Au  Au10  1  0.50000000  0.50000000  0.95632392  1.0
  Au  Au11  1  0.00000000  0.00000000  0.04367608  1.0
  Au  Au12  1  0.50000000  0.24358408  0.39787712  1.0
  Au  Au13  1  0.00000000  0.25641592  0.60212288  1.0

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