Ca2In4Au3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-630875 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ca2In4Au3

MP-ID

mp-630875

Elements

Sites

Density

8.5768

g/cm³

Volume

875.36

Å³

Cell a

4.5070

Cell b

12.9868

Cell c

14.9555

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
9.02	9.8057	1.0	(0,1,1)
13.64	6.4934	1.1	(0,2,0)
14.87	5.9562	28.8	(0,2,1)
18.09	4.9029	25.2	(0,2,2)
19.07	4.6541	7.7	(0,1,3)
20.86	4.2579	49.1	(1,1,0)
21.37	4.1582	4.0	(0,3,1)
21.70	4.0951	66.1	(1,1,1)
23.04	3.8601	9.0	(1,0,2)
23.75	3.7464	80.6	(0,3,2)
23.80	3.7389	54.6	(0,0,4)
24.05	3.7001	1.5	(1,1,2)
24.77	3.5940	12.7	(1,2,1)
26.87	3.3181	2.3	(1,2,2)
27.55	3.2377	15.4	(1,1,3)
28.12	3.1728	2.4	(0,4,1)
28.59	3.1221	11.9	(1,3,0)
29.22	3.0562	2.2	(1,3,1)
30.06	2.9724	30.0	(1,2,3)
30.67	2.9148	4.7	(0,1,5)
31.04	2.8810	76.5	(1,3,2)
31.08	2.8776	51.1	(1,0,4)
31.62	2.8296	2.1	(0,3,4)
31.85	2.8095	28.8	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.61290

eV/atom

Energy/atom

-29.07355

eV/atom

Energy above Hull

0.0052

eV/atom

Uncorrected Energy

-3.2762

eV/atom

Volume/atom

24.32

Å³

c/a Ratio

3.3183

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

In · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.2077

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.671%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5669

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.564

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.478

Family

In-rich Multi-Component

Matrix Element

In · 0.444

Related Tasks

Related computation task IDs (3)

aaacawam aaadrtnm aaaedbpo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-630875

Reference Citation

The crystal structure and related material properties of Ca2In4Au3 were obtained from the Materials Project database (MP-ID: mp-630875, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca2In4Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50697400
_cell_length_b   12.98678800
_cell_length_c   14.95548000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2In4Au3
_chemical_formula_sum   'Ca8 In16 Au12'
_cell_volume   875.36093261
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.75000000  0.21312000  0.51950100  1.0
  Ca  Ca1  1  0.75000000  0.41578400  0.29098900  1.0
  Ca  Ca2  1  0.25000000  0.78687900  0.48049900  1.0
  Ca  Ca3  1  0.25000000  0.71312100  0.98049900  1.0
  Ca  Ca4  1  0.75000000  0.28688000  0.01950100  1.0
  Ca  Ca5  1  0.25000000  0.58421600  0.70901100  1.0
  Ca  Ca6  1  0.75000000  0.08421600  0.79098900  1.0
  Ca  Ca7  1  0.25000000  0.91578400  0.20901100  1.0
  In  In8  1  0.75000000  0.71634600  0.31948700  1.0
  In  In9  1  0.25000000  0.21634600  0.18051300  1.0
  In  In10  1  0.75000000  0.36944000  0.80418900  1.0
  In  In11  1  0.25000000  0.41330700  0.49541100  1.0
  In  In12  1  0.75000000  0.96022400  0.57114000  1.0
  In  In13  1  0.75000000  0.78365400  0.81948700  1.0
  In  In14  1  0.25000000  0.28365400  0.68051300  1.0
  In  In15  1  0.75000000  0.53977600  0.07114000  1.0
  In  In16  1  0.75000000  0.58669300  0.50458900  1.0
  In  In17  1  0.25000000  0.03977600  0.42886000  1.0
  In  In18  1  0.75000000  0.91330700  0.00458900  1.0
  In  In19  1  0.25000000  0.63056000  0.19581100  1.0
  In  In20  1  0.25000000  0.46022400  0.92886000  1.0
  In  In21  1  0.75000000  0.13056000  0.30418900  1.0
  In  In22  1  0.25000000  0.08669300  0.99541100  1.0
  In  In23  1  0.25000000  0.86944000  0.69581100  1.0
  Au  Au24  1  0.75000000  0.75391700  0.12914000  1.0
  Au  Au25  1  0.75000000  0.92004600  0.37441900  1.0
  Au  Au26  1  0.25000000  0.07995400  0.62558100  1.0
  Au  Au27  1  0.75000000  0.74608300  0.62914000  1.0
  Au  Au28  1  0.75000000  0.57995400  0.87441900  1.0
  Au  Au29  1  0.25000000  0.91751000  0.87786700  1.0
  Au  Au30  1  0.75000000  0.41751000  0.62213300  1.0
  Au  Au31  1  0.25000000  0.24608300  0.87086000  1.0
  Au  Au32  1  0.25000000  0.58249000  0.37786700  1.0
  Au  Au33  1  0.25000000  0.25391700  0.37086000  1.0
  Au  Au34  1  0.75000000  0.08249000  0.12213300  1.0
  Au  Au35  1  0.25000000  0.42004600  0.12558100  1.0

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