Ca3(Ga3Au2)2
Alexandria ALEXAlex-ID: agm008297415 · Space group: Pnma (#62)
Basic Information
Formula
Ca3(Ga3Au2)2
Alex-ID
agm008297415
Elements
3
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,100.09
ų
Cell a
4.3556
Å
Cell b
14.1909
Å
Cell c
17.7979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Ga3Au2)2
Ca
12.00 · 23.1%
Ga
24.00 · 46.2%
Au
16.00 · 30.8%
Energy & Stability
Energy above hull
0.0177
eV/atom
Formation energy
-0.5637
eV/atom
Corrected total energy
-178.4762
eV
Raw total energy
-178.4762
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0591
eV
DOS at Fermi level
23.4234
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C6_25_spg62
Decomposition
Ca(GaAu)2 Ca3(GaAu)4 CaGa3Au
Computed at
2024-11-22 15:54:44.575735
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008297415).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008297415
data_agm008297415
_cell_length_a 4.35563
_cell_length_b 14.19088
_cell_length_c 17.79790
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1100.09169
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.75000 0.41626 0.34708 1.00000
Ca2 Ca 0.75000 0.91626 0.15292 1.00000
Ca3 Ca 0.25000 0.58374 0.65292 1.00000
Ca4 Ca 0.25000 0.08374 0.84708 1.00000
Ca5 Ca 0.75000 0.20216 0.52621 1.00000
Ca6 Ca 0.75000 0.70216 0.97379 1.00000
Ca7 Ca 0.25000 0.79784 0.47379 1.00000
Ca8 Ca 0.25000 0.29784 0.02621 1.00000
Ca9 Ca 0.75000 0.12199 0.30403 1.00000
Ca10 Ca 0.75000 0.62199 0.19597 1.00000
Ca11 Ca 0.25000 0.87801 0.69597 1.00000
Ca12 Ca 0.25000 0.37801 0.80403 1.00000
Ga1 Ga 0.75000 0.46691 0.06761 1.00000
Ga2 Ga 0.75000 0.96691 0.43239 1.00000
Ga3 Ga 0.25000 0.53309 0.93239 1.00000
Ga4 Ga 0.25000 0.03309 0.56761 1.00000
Ga5 Ga 0.75000 0.44418 0.54323 1.00000
Ga6 Ga 0.75000 0.94418 0.95677 1.00000
Ga7 Ga 0.25000 0.55582 0.45677 1.00000
Ga8 Ga 0.25000 0.05582 0.04323 1.00000
Ga9 Ga 0.75000 0.25229 0.88197 1.00000
Ga10 Ga 0.75000 0.75229 0.61803 1.00000
Ga11 Ga 0.25000 0.74771 0.11803 1.00000
Ga12 Ga 0.25000 0.24771 0.38197 1.00000
Ga13 Ga 0.75000 0.23540 0.73479 1.00000
Ga14 Ga 0.75000 0.73540 0.76521 1.00000
Ga15 Ga 0.25000 0.76460 0.26521 1.00000
Ga16 Ga 0.25000 0.26460 0.23479 1.00000
Ga17 Ga 0.75000 0.15994 0.12879 1.00000
Ga18 Ga 0.75000 0.65994 0.37121 1.00000
Ga19 Ga 0.25000 0.84006 0.87121 1.00000
Ga20 Ga 0.25000 0.34006 0.62879 1.00000
Ga21 Ga 0.75000 0.04766 0.69486 1.00000
Ga22 Ga 0.75000 0.54766 0.80514 1.00000
Ga23 Ga 0.25000 0.95234 0.30514 1.00000
Ga24 Ga 0.25000 0.45234 0.19486 1.00000
Au1 Au 0.75000 0.42587 0.92559 1.00000
Au2 Au 0.75000 0.92587 0.57441 1.00000
Au3 Au 0.25000 0.57413 0.07441 1.00000
Au4 Au 0.25000 0.07413 0.42559 1.00000
Au5 Au 0.75000 0.42560 0.68968 1.00000
Au6 Au 0.75000 0.92560 0.81032 1.00000
Au7 Au 0.25000 0.57440 0.31032 1.00000
Au8 Au 0.25000 0.07440 0.18968 1.00000
Au9 Au 0.75000 0.33852 0.17262 1.00000
Au10 Au 0.75000 0.83852 0.32738 1.00000
Au11 Au 0.25000 0.66148 0.82738 1.00000
Au12 Au 0.25000 0.16148 0.67262 1.00000
Au13 Au 0.75000 0.12725 0.98188 1.00000
Au14 Au 0.75000 0.62725 0.51812 1.00000
Au15 Au 0.25000 0.87275 0.01812 1.00000
Au16 Au 0.25000 0.37275 0.48188 1.00000
