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Ca6HN2

Alexandria ALEX

Alex-ID: agm005689891 · Space group: P-31m (#162)

Basic Information

Formula
Ca6HN2
Alex-ID
agm005689891
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
213.30
ų
Cell a
6.2210
Å
Cell b
6.2921
Å
Cell c
6.2921
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6HN2
Ca
6.00 · 66.7%
H
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.6653
eV/atom
Corrected total energy
-37.1450
eV
Raw total energy
-37.1450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1511_spg162

Decomposition

Ca2N Ca2HN Ca

Computed at

2023-07-07 09:50:01.863674

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: agm005689891).

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 agm005689891
data_agm005689891
_cell_length_a     6.22095
_cell_length_b     6.29212
_cell_length_c     6.29212
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.29542
_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 0.27776 0.64421 0.00000 1.00000
  Ca2 Ca 0.27776 0.35579 0.35579 1.00000
  Ca3 Ca 0.27776 0.00000 0.64421 1.00000
  Ca4 Ca 0.72224 0.35579 1.00000 1.00000
  Ca5 Ca 0.72224 0.64421 0.64421 1.00000
  Ca6 Ca 0.72224 0.00000 0.35579 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.33333 0.66667 1.00000
  N2 N 0.50000 0.66667 0.33333 1.00000
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