Ca8H3N4
Alexandria ALEXAlex-ID: agm005232998 · Space group: P-1 (#2)
Basic Information
Formula
Ca8H3N4
Alex-ID
agm005232998
Elements
3
Sites
75
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,311.53
ų
Cell a
7.1799
Å
Cell b
7.1831
Å
Cell c
29.6361
Å
α angle
89.94
°
β angle
83.09
°
γ angle
119.94
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca8H3N4
Ca
40.00 · 53.3%
H
15.00 · 20.0%
N
20.00 · 26.7%
Energy & Stability
Energy above hull
0.0186
eV/atom
Formation energy
-0.8995
eV/atom
Corrected total energy
-355.1894
eV
Raw total energy
-355.1894
eV
Electronic Structure
Indirect band gap
0.4078
eV
Direct band gap
0.5332
eV
DOS at Fermi level
-0.2010
Total magnetisation
5.0029
μB
Additional Information
Prototype ID
A3B4C8_30_spg2
Decomposition
Ca2HN Ca2N
Computed at
2024-10-05 02:45:25
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: agm005232998).
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 agm005232998
data_agm005232998
_cell_length_a 7.17989
_cell_length_b 7.18305
_cell_length_c 29.63605
_cell_angle_alpha 89.93850
_cell_angle_beta 83.08645
_cell_angle_gamma 119.93840
_cell_volume 1311.52880
_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 0.31318 0.63056 0.05338 1.00000
Ca2 Ca 0.40987 0.45150 0.14245 1.00000
Ca3 Ca 0.76890 0.63421 0.05170 1.00000
Ca4 Ca 0.31350 0.18249 0.05279 1.00000
Ca5 Ca 0.51352 0.23367 0.25230 1.00000
Ca6 Ca 0.88344 0.41758 0.14727 1.00000
Ca7 Ca 0.80072 0.14869 0.05759 1.00000
Ca8 Ca 0.43615 0.96967 0.14665 1.00000
Ca9 Ca 0.60611 0.05145 0.34246 1.00000
Ca10 Ca 0.96498 0.23100 0.25278 1.00000
Ca11 Ca 0.88631 0.96552 0.14831 1.00000
Ca12 Ca 0.51610 0.78245 0.25279 1.00000
Ca13 Ca 0.71375 0.83391 0.45231 1.00000
Ca14 Ca 0.08333 0.01757 0.34727 1.00000
Ca15 Ca 0.99387 0.74862 0.25759 1.00000
Ca16 Ca 0.63483 0.56914 0.34725 1.00000
Ca17 Ca 0.16501 0.83085 0.45275 1.00000
Ca18 Ca 0.80619 0.65144 0.54244 1.00000
Ca19 Ca 0.08605 0.56605 0.34774 1.00000
Ca20 Ca 0.71648 0.38241 0.45276 1.00000
Ca21 Ca 0.91395 0.43395 0.65226 1.00000
Ca22 Ca 0.28352 0.61759 0.54724 1.00000
Ca23 Ca 0.83499 0.16915 0.54725 1.00000
Ca24 Ca 0.19381 0.34856 0.45756 1.00000
Ca25 Ca 0.00613 0.25138 0.74241 1.00000
Ca26 Ca 0.36517 0.43086 0.65275 1.00000
Ca27 Ca 0.28625 0.16609 0.54769 1.00000
Ca28 Ca 0.91667 0.98243 0.65273 1.00000
Ca29 Ca 0.11369 0.03448 0.85169 1.00000
Ca30 Ca 0.48390 0.21755 0.74721 1.00000
Ca31 Ca 0.39389 0.94855 0.65754 1.00000
Ca32 Ca 0.03502 0.76900 0.74722 1.00000
Ca33 Ca 0.19928 0.85131 0.94241 1.00000
Ca34 Ca 0.56385 0.03033 0.85335 1.00000
Ca35 Ca 0.48648 0.76633 0.74770 1.00000
Ca36 Ca 0.11656 0.58242 0.85273 1.00000
Ca37 Ca 0.68650 0.81751 0.94721 1.00000
Ca38 Ca 0.59013 0.54850 0.85755 1.00000
Ca39 Ca 0.23110 0.36579 0.94830 1.00000
Ca40 Ca 0.68682 0.36944 0.94662 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.00000 0.50000 0.00000 1.00000
H3 H 0.20024 0.10023 0.20002 1.00000
H4 H 0.39997 0.70002 0.39999 1.00000
H5 H 0.70027 0.60006 0.19996 1.00000
H6 H 0.09933 0.80009 0.09997 1.00000
H7 H 0.29991 0.40005 0.29996 1.00000
H8 H 0.60003 0.29998 0.60001 1.00000
H9 H 0.89996 0.20000 0.39998 1.00000
H10 H 0.90067 0.19991 0.90003 1.00000
H11 H 0.79976 0.89977 0.79998 1.00000
H12 H 0.70009 0.59995 0.70004 1.00000
H13 H 0.10004 0.80000 0.60002 1.00000
H14 H 0.50000 0.00000 0.50000 1.00000
H15 H 0.29973 0.39994 0.80004 1.00000
N1 N 0.50000 0.50000 0.00000 1.00000
N2 N 0.10132 0.29973 0.10041 1.00000
N3 N 0.60201 0.30036 0.09959 1.00000
N4 N 0.79993 0.40002 0.29999 1.00000
N5 N 0.69983 0.10000 0.19999 1.00000
N6 N 0.29988 0.89998 0.30004 1.00000
N7 N 0.79990 0.90003 0.29997 1.00000
N8 N 0.60201 0.80006 0.09999 1.00000
N9 N 0.00000 0.00000 0.50000 1.00000
N10 N 0.89989 0.69999 0.39999 1.00000
N11 N 0.50000 0.50000 0.50000 1.00000
N12 N 0.00000 0.50000 0.50000 1.00000
N13 N 0.20007 0.59998 0.70001 1.00000
N14 N 0.70012 0.10002 0.69996 1.00000
N15 N 0.10011 0.30001 0.60001 1.00000
N16 N 0.20010 0.09997 0.70003 1.00000
N17 N 0.30017 0.90000 0.80001 1.00000
N18 N 0.89868 0.70027 0.89959 1.00000
N19 N 0.39799 0.69964 0.90041 1.00000
N20 N 0.39799 0.19994 0.90001 1.00000
