Ca6Ga7ClO16
Alexandria ALEXAlex-ID: agm009002000 · Space group: I-42d (#122)
Basic Information
Formula
Ca6Ga7ClO16
Alex-ID
agm009002000
Elements
4
Sites
60
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
953.98
ų
Cell a
10.7414
Å
Cell b
10.7414
Å
Cell c
10.7414
Å
α angle
109.28
°
β angle
109.28
°
γ angle
109.86
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca6Ga7ClO16
Ca
12.00 · 20.0%
Ga
14.00 · 23.3%
Cl
2.00 · 3.3%
O
32.00 · 53.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7663
eV/atom
Corrected total energy
-393.5813
eV
Raw total energy
-371.1080
eV
Electronic Structure
Indirect band gap
3.1529
eV
Direct band gap
3.1529
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0033
μB
Additional Information
Prototype ID
AB6C7D16_2_spg122
Decomposition
Ca6Ga7ClO16
Computed at
2025-02-25 09:28:57
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: agm009002000).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009002000
data_agm009002000
_cell_length_a 10.74135
_cell_length_b 10.74135
_cell_length_c 10.74135
_cell_angle_alpha 109.27768
_cell_angle_beta 109.27768
_cell_angle_gamma 109.85901
_cell_volume 953.98211
_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 0.47985 0.97985 0.50000 1.00000
Ca2 Ca 0.77015 0.77015 0.00000 1.00000
Ca3 Ca 0.22985 0.22985 0.00000 1.00000
Ca4 Ca 0.02015 0.52015 0.50000 1.00000
Ca5 Ca 0.74043 0.87500 0.36543 1.00000
Ca6 Ca 0.50957 0.37500 0.63457 1.00000
Ca7 Ca 0.99439 0.37500 0.11939 1.00000
Ca8 Ca 0.25561 0.87500 0.88061 1.00000
Ca9 Ca 0.12500 0.00561 0.38061 1.00000
Ca10 Ca 0.62500 0.74439 0.61939 1.00000
Ca11 Ca 0.62500 0.25957 0.13457 1.00000
Ca12 Ca 0.12500 0.49043 0.86543 1.00000
Ga1 Ga 0.37581 0.12577 0.28373 1.00000
Ga2 Ga 0.84204 0.09208 0.71627 1.00000
Ga3 Ga 0.87419 0.65792 0.24996 1.00000
Ga4 Ga 0.40796 0.62423 0.75004 1.00000
Ga5 Ga 0.34208 0.59204 0.21627 1.00000
Ga6 Ga 0.37577 0.12581 0.78373 1.00000
Ga7 Ga 0.87423 0.15796 0.25004 1.00000
Ga8 Ga 0.90792 0.62419 0.74996 1.00000
Ga9 Ga 0.75000 0.25000 0.50000 1.00000
Ga10 Ga 0.50000 0.50000 0.00000 1.00000
Ga11 Ga 0.99879 0.87500 0.62379 1.00000
Ga12 Ga 0.25121 0.37500 0.37621 1.00000
Ga13 Ga 0.12500 0.74879 0.12379 1.00000
Ga14 Ga 0.62500 0.00121 0.87621 1.00000
Cl1 Cl 0.25000 0.75000 0.50000 1.00000
Cl2 Cl 0.00000 0.00000 0.00000 1.00000
O1 O 0.38397 0.12721 0.11926 1.00000
O2 O 0.00795 0.26471 0.88074 1.00000
O3 O 0.86603 0.48529 0.24324 1.00000
O4 O 0.24205 0.62279 0.75676 1.00000
O5 O 0.51471 0.75795 0.38074 1.00000
O6 O 0.37721 0.13397 0.61926 1.00000
O7 O 0.87279 0.99205 0.25676 1.00000
O8 O 0.73529 0.61603 0.74324 1.00000
O9 O 0.28595 0.93883 0.28083 1.00000
O10 O 0.65800 0.00512 0.71917 1.00000
O11 O 0.96405 0.74488 0.15288 1.00000
O12 O 0.59200 0.81117 0.84712 1.00000
O13 O 0.25512 0.40800 0.21917 1.00000
O14 O 0.18883 0.03595 0.78083 1.00000
O15 O 0.06117 0.34200 0.34712 1.00000
O16 O 0.99488 0.71405 0.65288 1.00000
O17 O 0.75215 0.09176 0.53120 1.00000
O18 O 0.68944 0.65824 0.16040 1.00000
O19 O 0.56056 0.22096 0.46880 1.00000
O20 O 0.49785 0.52904 0.83960 1.00000
O21 O 0.78275 0.16035 0.06681 1.00000
O22 O 0.15646 0.58965 0.12240 1.00000
O23 O 0.46725 0.03406 0.87760 1.00000
O24 O 0.09354 0.71594 0.93319 1.00000
O25 O 0.96594 0.84354 0.43319 1.00000
O26 O 0.28406 0.21725 0.37760 1.00000
O27 O 0.83965 0.90646 0.62240 1.00000
O28 O 0.41035 0.53275 0.56681 1.00000
O29 O 0.47096 0.31056 0.96880 1.00000
O30 O 0.77904 0.24785 0.33960 1.00000
O31 O 0.34176 0.50215 0.03120 1.00000
O32 O 0.90824 0.43944 0.66040 1.00000
