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Cs2Be2P2H

Alexandria ALEX

Alex-ID: agm004545296 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Be2P2H
Alex-ID
agm004545296
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.39
ų
Cell a
3.8712
Å
Cell b
5.9419
Å
Cell c
7.4976
Å
α angle
76.45
°
β angle
75.04
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Be2P2H
Cs
2.00 · 28.6%
Be
2.00 · 28.6%
P
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
-0.2238
eV/atom
Corrected total energy
-24.7912
eV
Raw total energy
-24.7912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

Cs2P3 CsBeP CsBe2PH2 Cs2BeH4

Computed at

2022-06-22 03:56:08.413015

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: agm004545296).

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 agm004545296
data_agm004545296
_cell_length_a     3.87121
_cell_length_b     5.94191
_cell_length_c     7.49759
_cell_angle_alpha  76.45398
_cell_angle_beta   75.03886
_cell_angle_gamma  70.98870
_cell_volume       155.38569
_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
  Cs1 Cs 0.56306 0.20693 0.66696 1.00000
  Cs2 Cs 0.43694 0.79307 0.33304 1.00000
  Be1 Be 0.16476 0.72510 0.94537 1.00000
  Be2 Be 0.83524 0.27490 0.05463 1.00000
  P1 P 0.23092 0.37876 0.15941 1.00000
  P2 P 0.76908 0.62124 0.84059 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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