Ca8(FeN3)3
Alexandria ALEXAlex-ID: agm008199833 · Space group: P2_1/c (#14)
Basic Information
Formula
Ca8(FeN3)3
Alex-ID
agm008199833
Elements
3
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,252.44
ų
Cell a
10.1176
Å
Cell b
7.1389
Å
Cell c
18.0205
Å
α angle
74.20
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca8(FeN3)3
Ca
32.00 · 40.0%
Fe
12.00 · 15.0%
N
36.00 · 45.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8969
eV/atom
Corrected total energy
-523.6552
eV
Raw total energy
-523.6552
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
26.8576
Total magnetisation
26.5902
μB
Additional Information
Prototype ID
A3B8C9_6_spg14
Decomposition
Ca8(FeN3)3
Computed at
2024-12-06 02:40:32.642208
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: agm008199833).
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 agm008199833
data_agm008199833
_cell_length_a 10.11763
_cell_length_b 7.13888
_cell_length_c 18.02054
_cell_angle_alpha 74.20300
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1252.43844
_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 0.12609 0.51314 0.92509 1.00000
Ca2 Ca 0.12933 0.81571 0.04770 1.00000
Ca3 Ca 0.87812 0.77953 0.57123 1.00000
Ca4 Ca 0.87391 0.48686 0.07491 1.00000
Ca5 Ca 0.62643 0.51546 0.91907 1.00000
Ca6 Ca 0.61744 0.91762 0.64697 1.00000
Ca7 Ca 0.38256 0.08238 0.35303 1.00000
Ca8 Ca 0.62188 0.77953 0.07123 1.00000
Ca9 Ca 0.13577 0.25099 0.22924 1.00000
Ca10 Ca 0.87312 0.28171 0.71670 1.00000
Ca11 Ca 0.37312 0.71829 0.78330 1.00000
Ca12 Ca 0.12688 0.71829 0.28330 1.00000
Ca13 Ca 0.87871 0.02025 0.35602 1.00000
Ca14 Ca 0.37357 0.48454 0.08093 1.00000
Ca15 Ca 0.63577 0.74901 0.27076 1.00000
Ca16 Ca 0.37812 0.22047 0.92877 1.00000
Ca17 Ca 0.62688 0.28171 0.21670 1.00000
Ca18 Ca 0.36423 0.25099 0.72924 1.00000
Ca19 Ca 0.87067 0.18429 0.95230 1.00000
Ca20 Ca 0.12129 0.97975 0.64398 1.00000
Ca21 Ca 0.12188 0.22047 0.42877 1.00000
Ca22 Ca 0.37067 0.81571 0.54770 1.00000
Ca23 Ca 0.11744 0.08238 0.85303 1.00000
Ca24 Ca 0.12643 0.48454 0.58093 1.00000
Ca25 Ca 0.62933 0.18429 0.45230 1.00000
Ca26 Ca 0.62609 0.48686 0.57491 1.00000
Ca27 Ca 0.88256 0.91762 0.14697 1.00000
Ca28 Ca 0.62129 0.02025 0.85602 1.00000
Ca29 Ca 0.37391 0.51314 0.42509 1.00000
Ca30 Ca 0.37871 0.97975 0.14398 1.00000
Ca31 Ca 0.87357 0.51546 0.41907 1.00000
Ca32 Ca 0.86423 0.74901 0.77076 1.00000
Fe1 Fe 0.86623 0.20311 0.56269 1.00000
Fe2 Fe 0.63377 0.20311 0.06269 1.00000
Fe3 Fe 0.12391 0.45712 0.74349 1.00000
Fe4 Fe 0.61874 0.79633 0.42978 1.00000
Fe5 Fe 0.36623 0.79689 0.93731 1.00000
Fe6 Fe 0.37609 0.45712 0.24349 1.00000
Fe7 Fe 0.62391 0.54288 0.75651 1.00000
Fe8 Fe 0.38126 0.20367 0.57022 1.00000
Fe9 Fe 0.87609 0.54288 0.25651 1.00000
Fe10 Fe 0.13377 0.79689 0.43731 1.00000
Fe11 Fe 0.88126 0.79633 0.92978 1.00000
Fe12 Fe 0.11874 0.20367 0.07022 1.00000
N1 N 0.62551 0.15175 0.97488 1.00000
N2 N 0.87941 0.44119 0.56371 1.00000
N3 N 0.12551 0.84825 0.52512 1.00000
N4 N 0.61423 0.75277 0.78849 1.00000
N5 N 0.62631 0.00962 0.34960 1.00000
N6 N 0.34971 0.97687 0.85045 1.00000
N7 N 0.87994 0.83363 0.02244 1.00000
N8 N 0.37941 0.55881 0.93629 1.00000
N9 N 0.72925 0.57336 0.68035 1.00000
N10 N 0.12006 0.16637 0.97756 1.00000
N11 N 0.15029 0.97687 0.35045 1.00000
N12 N 0.87449 0.15175 0.47488 1.00000
N13 N 0.62089 0.55659 0.42112 1.00000
N14 N 0.27075 0.42664 0.31965 1.00000
N15 N 0.37911 0.44341 0.57888 1.00000
N16 N 0.37449 0.84825 0.02512 1.00000
N17 N 0.22925 0.42664 0.81965 1.00000
N18 N 0.65029 0.02313 0.14955 1.00000
N19 N 0.95955 0.33825 0.30572 1.00000
N20 N 0.12089 0.44341 0.07888 1.00000
N21 N 0.11423 0.24723 0.71151 1.00000
N22 N 0.37369 0.99038 0.65040 1.00000
N23 N 0.84971 0.02313 0.64955 1.00000
N24 N 0.37994 0.16637 0.47756 1.00000
N25 N 0.04045 0.66175 0.69428 1.00000
N26 N 0.54045 0.33825 0.80572 1.00000
N27 N 0.12059 0.55881 0.43629 1.00000
N28 N 0.62059 0.44119 0.06371 1.00000
N29 N 0.62006 0.83363 0.52244 1.00000
N30 N 0.45955 0.66175 0.19428 1.00000
N31 N 0.87369 0.00962 0.84960 1.00000
N32 N 0.87911 0.55659 0.92112 1.00000
N33 N 0.12631 0.99038 0.15040 1.00000
N34 N 0.88577 0.75277 0.28849 1.00000
N35 N 0.38577 0.24723 0.21151 1.00000
N36 N 0.77075 0.57336 0.18035 1.00000
