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Ca2HN4

Alexandria ALEX

Alex-ID: agm096404124 · Space group: Pm (#6)

Basic Information

Formula
Ca2HN4
Alex-ID
agm096404124
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
88.55
ų
Cell a
3.2189
Å
Cell b
4.0290
Å
Cell c
6.8332
Å
α angle
92.35
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HN4
Ca
2.00 · 28.6%
H
1.00 · 14.3%
N
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2272
eV/atom
Formation energy
-0.5508
eV/atom
Corrected total energy
-42.9095
eV
Raw total energy
-42.9095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

CaHN CaN6 CaN2

Computed at

2025-04-10 20:07:40

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: agm096404124).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm096404124
data_agm096404124
_cell_length_a     3.21888
_cell_length_b     4.02905
_cell_length_c     6.83323
_cell_angle_alpha  92.35300
_cell_angle_beta   90.00123
_cell_angle_gamma  90.01851
_cell_volume       88.54539
_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 0.00008 0.90035 0.13032 1.00000
  Ca2 Ca 0.00002 0.56169 0.65002 1.00000
  H1 H 0.49991 0.13675 0.86793 1.00000
  N1 N 0.50005 0.62918 0.91464 1.00000
  N2 N 0.49992 0.86560 0.41099 1.00000
  N3 N 0.49983 0.09086 0.54158 1.00000
  N4 N 0.50018 0.31557 0.98452 1.00000
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