Basic Information
Formula
Ca4In3Au10
MP-ID
mp-645719
Elements
3
Sites
34
Density
11.5026
g/cm³
Volume
714.43
ų
Cell a
8.5844
Å
Cell b
8.5844
Å
Cell c
10.1909
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
107.95
°
Space Group
Cmce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.90 | 6.3728 | 2.4 | (1,0,1) |
| 19.62 | 4.5241 | 7.5 | (1,1,1) |
| 20.55 | 4.3230 | 7.5 | (1,0,2) |
| 21.63 | 4.1078 | 7.6 | (1,-1,2) |
| 21.77 | 4.0833 | 6.4 | (2,0,0) |
| 22.87 | 3.8891 | 24.4 | (2,-1,1) |
| 23.47 | 3.7903 | 3.2 | (2,0,1) |
| 24.83 | 3.5864 | 27.6 | (1,1,2) |
| 25.66 | 3.4714 | 7.4 | (2,-2,0) |
| 28.00 | 3.1864 | 2.8 | (2,0,2) |
| 32.53 | 2.7527 | 1.8 | (2,1,2) |
| 33.92 | 2.6431 | 16.4 | (2,-1,3) |
| 34.09 | 2.6300 | 18.5 | (3,0,1) |
| 34.34 | 2.6114 | 7.0 | (2,0,3) |
| 34.64 | 2.5898 | 4.8 | (3,-2,1) |
| 35.23 | 2.5477 | 15.7 | (0,0,4) |
| 35.56 | 2.5244 | 11.6 | (2,2,0) |
| 36.01 | 2.4943 | 100.0 | (3,-1,2) |
| 36.68 | 2.4504 | 12.7 | (2,2,1) |
| 36.96 | 2.4321 | 8.2 | (1,0,4) |
| 37.46 | 2.4010 | 14.0 | (3,0,2) |
| 37.61 | 2.3918 | 7.7 | (1,-1,4) |
| 37.92 | 2.3725 | 7.1 | (3,1,0) |
| 38.20 | 2.3563 | 14.0 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.67380
eV/atom
Energy/atom
-36.07019
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.0702
eV/atom
Volume/atom
21.01
ų
c/a Ratio
1.1871
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.588
Element Family
N/A
Solute Fraction
0.412
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.732
Family
Au-rich Multi-Component
Matrix Element
Au · 0.588
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-645719
Reference Citation
The crystal structure and related material properties of Ca4In3Au10 were obtained from the Materials Project database (MP-ID: mp-645719, 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_Ca4In3Au10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58439825
_cell_length_b 8.58439825
_cell_length_c 10.19086865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.94990638
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4In3Au10
_chemical_formula_sum 'Ca8 In6 Au20'
_cell_volume 714.43123579
_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
Ca Ca0 1 0.69578829 0.30421171 -0.00000000 1.0
Ca Ca1 1 0.19578829 0.80421171 0.50000000 1.0
Ca Ca2 1 0.80335150 0.80335150 0.29769266 1.0
Ca Ca3 1 0.30335150 0.30335150 0.20230734 1.0
Ca Ca4 1 0.80421171 0.19578829 0.50000000 1.0
Ca Ca5 1 0.30421171 0.69578829 -0.00000000 1.0
Ca Ca6 1 0.69664850 0.69664850 0.79769266 1.0
Ca Ca7 1 0.19664850 0.19664850 0.70230734 1.0
In In8 1 0.51825507 0.01825507 0.25000000 1.0
In In9 1 0.98174493 0.48174493 0.75000000 1.0
In In10 1 -0.00000000 -0.00000000 -0.00000000 1.0
In In11 1 0.01825507 0.51825507 0.25000000 1.0
In In12 1 0.48174493 0.98174493 0.75000000 1.0
In In13 1 0.50000000 0.50000000 0.50000000 1.0
Au Au14 1 0.15245618 0.43611309 0.48356277 1.0
Au Au15 1 0.90101873 0.90101873 0.59635203 1.0
Au Au16 1 0.56388691 0.84754382 0.51643723 1.0
Au Au17 1 0.88292508 0.16804313 0.20681448 1.0
Au Au18 1 0.38292508 0.66804313 0.29318552 1.0
Au Au19 1 0.66804313 0.38292508 0.29318552 1.0
Au Au20 1 0.40101873 0.40101873 0.90364797 1.0
Au Au21 1 0.93611309 0.65245618 0.01643723 1.0
Au Au22 1 0.33195687 0.61707492 0.70681448 1.0
Au Au23 1 0.34754382 0.06388691 0.98356277 1.0
Au Au24 1 0.59898127 0.59898127 0.09635203 1.0
Au Au25 1 0.65245618 0.93611309 0.01643723 1.0
Au Au26 1 0.09898127 0.09898127 0.40364797 1.0
Au Au27 1 0.61707492 0.33195687 0.70681448 1.0
Au Au28 1 0.11707492 0.83195687 0.79318552 1.0
Au Au29 1 0.06388691 0.34754382 0.98356277 1.0
Au Au30 1 0.84754382 0.56388691 0.51643723 1.0
Au Au31 1 0.16804313 0.88292508 0.20681448 1.0
Au Au32 1 0.43611309 0.15245618 0.48356277 1.0
Au Au33 1 0.83195687 0.11707492 0.79318552 1.0
