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Ca5(H2Se)2

Alexandria ALEX

Alex-ID: agm006350180 · Space group: R-3m (#166)

Basic Information

Formula
Ca5(H2Se)2
Alex-ID
agm006350180
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.36
ų
Cell a
15.9100
Å
Cell b
15.9100
Å
Cell c
15.9100
Å
α angle
14.62
°
β angle
14.62
°
γ angle
14.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(H2Se)2
Ca
5.00 · 45.5%
H
4.00 · 36.4%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-1.0007
eV/atom
Corrected total energy
-40.9586
eV
Raw total energy
-40.9586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
3.1527
Total magnetisation
1.6878
μB

Additional Information

Prototype ID

A2B4C5_3_spg166

Decomposition

CaH2 Ca CaSe

Computed at

2024-02-26 12:50:20

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: agm006350180).

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 agm006350180
data_agm006350180
_cell_length_a     15.90999
_cell_length_b     15.90999
_cell_length_c     15.90999
_cell_angle_alpha  14.61836
_cell_angle_beta   14.61836
_cell_angle_gamma  14.61836
_cell_volume       223.35601
_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 0.75889 0.75889 0.75889 1.00000
  Ca2 Ca 0.63947 0.63947 0.63947 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.36053 0.36053 0.36053 1.00000
  Ca5 Ca 0.24111 0.24111 0.24111 1.00000
  H1 H 0.69160 0.69160 0.69160 1.00000
  H2 H 0.59221 0.59221 0.59221 1.00000
  H3 H 0.40779 0.40779 0.40779 1.00000
  H4 H 0.30840 0.30840 0.30840 1.00000
  Se1 Se 0.12930 0.12930 0.12930 1.00000
  Se2 Se 0.87070 0.87070 0.87070 1.00000
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