Cs5CaNi4F15
Alexandria ALEXAlex-ID: agm005269470 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Cs5CaNi4F15
Alex-ID
agm005269470
Elements
4
Sites
50
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
881.18
ų
Cell a
6.3084
Å
Cell b
6.3084
Å
Cell c
25.5683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs5CaNi4F15
Cs
10.00 · 20.0%
Ca
2.00 · 4.0%
Ni
8.00 · 16.0%
F
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7635
eV/atom
Corrected total energy
-239.6301
eV
Raw total energy
-222.3181
eV
Electronic Structure
Indirect band gap
5.4156
eV
Direct band gap
5.4255
eV
DOS at Fermi level
0.0000
Total magnetisation
15.5009
μB
Additional Information
Prototype ID
AB4C5D15_8_spg194
Decomposition
Cs5CaNi4F15
Computed at
2023-03-17 08:15:58.191744
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: agm005269470).
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 agm005269470
data_agm005269470
_cell_length_a 6.30836
_cell_length_b 6.30836
_cell_length_c 25.56831
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 881.18086
_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
Cs1 Cs 0.66667 0.33333 0.94184 1.00000
Cs2 Cs 0.00000 0.00000 0.84514 1.00000
Cs3 Cs 0.00000 0.00000 0.15486 1.00000
Cs4 Cs 0.33333 0.66667 0.05816 1.00000
Cs5 Cs 0.33333 0.66667 0.44184 1.00000
Cs6 Cs 0.00000 0.00000 0.65486 1.00000
Cs7 Cs 0.66667 0.33333 0.75000 1.00000
Cs8 Cs 0.66667 0.33333 0.55816 1.00000
Cs9 Cs 0.33333 0.66667 0.25000 1.00000
Cs10 Cs 0.00000 0.00000 0.34514 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.66667 0.33333 0.09086 1.00000
Ni2 Ni 0.33333 0.66667 0.69734 1.00000
Ni3 Ni 0.33333 0.66667 0.90914 1.00000
Ni4 Ni 0.66667 0.33333 0.40914 1.00000
Ni5 Ni 0.66667 0.33333 0.30266 1.00000
Ni6 Ni 0.33333 0.66667 0.59086 1.00000
Ni7 Ni 0.66667 0.33333 0.19734 1.00000
Ni8 Ni 0.33333 0.66667 0.80266 1.00000
F1 F 0.52542 0.47458 0.35299 1.00000
F2 F 0.47458 0.94916 0.64701 1.00000
F3 F 0.82567 0.65134 0.45015 1.00000
F4 F 0.94916 0.47458 0.35299 1.00000
F5 F 0.47458 0.52542 0.64701 1.00000
F6 F 0.47458 0.94916 0.85299 1.00000
F7 F 0.17433 0.34866 0.54985 1.00000
F8 F 0.94916 0.47458 0.14701 1.00000
F9 F 0.65134 0.82567 0.54985 1.00000
F10 F 0.80780 0.61559 0.25000 1.00000
F11 F 0.38441 0.19220 0.25000 1.00000
F12 F 0.17433 0.82567 0.54985 1.00000
F13 F 0.82567 0.17433 0.45015 1.00000
F14 F 0.82567 0.65134 0.04985 1.00000
F15 F 0.05084 0.52542 0.64701 1.00000
F16 F 0.65134 0.82567 0.95015 1.00000
F17 F 0.61559 0.80780 0.75000 1.00000
F18 F 0.05084 0.52542 0.85299 1.00000
F19 F 0.17433 0.82567 0.95015 1.00000
F20 F 0.80780 0.19220 0.25000 1.00000
F21 F 0.52542 0.05084 0.35299 1.00000
F22 F 0.52542 0.47458 0.14701 1.00000
F23 F 0.34866 0.17433 0.04985 1.00000
F24 F 0.17433 0.34866 0.95015 1.00000
F25 F 0.34866 0.17433 0.45015 1.00000
F26 F 0.19220 0.80780 0.75000 1.00000
F27 F 0.52542 0.05084 0.14701 1.00000
F28 F 0.19220 0.38441 0.75000 1.00000
F29 F 0.47458 0.52542 0.85299 1.00000
F30 F 0.82567 0.17433 0.04985 1.00000
