Ca12FeNi7O24
Alexandria ALEXAlex-ID: agm009012371 · Space group: P2 (#3)
Basic Information
Formula
Ca12FeNi7O24
Alex-ID
agm009012371
Elements
4
Sites
44
Space group
P2 (#3)
Crystal system
monoclinic
Volume
509.66
ų
Cell a
6.3168
Å
Cell b
9.1246
Å
Cell c
8.8550
Å
α angle
90.00
°
β angle
93.07
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca12FeNi7O24
Ca
12.00 · 27.3%
Fe
1.00 · 2.3%
Ni
7.00 · 15.9%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0177
eV/atom
Formation energy
-2.2217
eV/atom
Corrected total energy
-289.7260
eV
Raw total energy
-254.9900
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
6.4514
Total magnetisation
12.0000
μB
Additional Information
Prototype ID
AB7C12D24_1_spg3
Decomposition
CaO8 Ca(FeO2)2 CaO NiO
Computed at
2025-01-28 12:32:29
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: agm009012371).
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 agm009012371
data_agm009012371
_cell_length_a 6.31685
_cell_length_b 9.12458
_cell_length_c 8.85499
_cell_angle_alpha 90.00000
_cell_angle_beta 93.06960
_cell_angle_gamma 90.00000
_cell_volume 509.65685
_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 0.86573 0.31552 0.81801 1.00000
Ca2 Ca 0.87349 0.81439 0.31393 1.00000
Ca3 Ca 0.12651 0.81439 0.68607 1.00000
Ca4 Ca 0.13427 0.31552 0.18199 1.00000
Ca5 Ca 0.50000 0.86814 0.00000 1.00000
Ca6 Ca 0.50000 0.37053 0.50000 1.00000
Ca7 Ca 0.36589 0.18492 0.81860 1.00000
Ca8 Ca 0.36826 0.68218 0.31596 1.00000
Ca9 Ca 0.00000 0.13396 0.50000 1.00000
Ca10 Ca 0.00000 0.63295 0.00000 1.00000
Ca11 Ca 0.63174 0.68218 0.68404 1.00000
Ca12 Ca 0.63411 0.18492 0.18140 1.00000
Fe1 Fe 0.50000 0.99791 0.50000 1.00000
Ni1 Ni 0.74826 0.00002 0.74954 1.00000
Ni2 Ni 0.75076 0.49994 0.24991 1.00000
Ni3 Ni 0.25174 0.00002 0.25046 1.00000
Ni4 Ni 0.24924 0.49994 0.75009 1.00000
Ni5 Ni 0.50000 0.50076 0.00000 1.00000
Ni6 Ni 0.00000 0.00206 0.00000 1.00000
Ni7 Ni 0.00000 0.49946 0.50000 1.00000
O1 O 0.78190 0.89531 0.55250 1.00000
O2 O 0.79212 0.39644 0.06832 1.00000
O3 O 0.45967 0.93809 0.72539 1.00000
O4 O 0.46270 0.44092 0.23096 1.00000
O5 O 0.66058 0.16366 0.62174 1.00000
O6 O 0.67221 0.66435 0.12753 1.00000
O7 O 0.29212 0.10789 0.06132 1.00000
O8 O 0.29065 0.60368 0.56858 1.00000
O9 O 0.17121 0.33603 0.62765 1.00000
O10 O 0.17264 0.83409 0.12797 1.00000
O11 O 0.96149 0.55892 0.73127 1.00000
O12 O 0.96522 0.06042 0.23371 1.00000
O13 O 0.70788 0.10789 0.93868 1.00000
O14 O 0.70935 0.60368 0.43142 1.00000
O15 O 0.03478 0.06042 0.76629 1.00000
O16 O 0.03851 0.55892 0.26873 1.00000
O17 O 0.82736 0.83409 0.87203 1.00000
O18 O 0.82879 0.33603 0.37235 1.00000
O19 O 0.21810 0.89531 0.44750 1.00000
O20 O 0.20788 0.39644 0.93168 1.00000
O21 O 0.32779 0.66435 0.87247 1.00000
O22 O 0.33942 0.16366 0.37826 1.00000
O23 O 0.53730 0.44092 0.76904 1.00000
O24 O 0.54033 0.93809 0.27461 1.00000
