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Cs2AlPH

Alexandria ALEX

Alex-ID: agm007624437 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs2AlPH
Alex-ID
agm007624437
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
320.10
ų
Cell a
4.0762
Å
Cell b
7.2069
Å
Cell c
11.0715
Å
α angle
79.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AlPH
Cs
4.00 · 40.0%
Al
2.00 · 20.0%
P
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.2644
eV/atom
Corrected total energy
-30.8597
eV
Raw total energy
-30.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1784
eV
DOS at Fermi level
2.3964
Total magnetisation
1.7801
μB

Additional Information

Prototype ID

ABCD2_1573_spg11

Decomposition

CsAlPH Cs

Computed at

2024-04-13 17:13:02

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: agm007624437).

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 agm007624437
data_agm007624437
_cell_length_a     4.07616
_cell_length_b     7.20694
_cell_length_c     11.07146
_cell_angle_alpha  79.79685
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.09884
_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 0.75000 0.26483 0.43725 1.00000
  Cs2 Cs 0.75000 0.78670 0.91607 1.00000
  Cs3 Cs 0.25000 0.73517 0.56275 1.00000
  Cs4 Cs 0.25000 0.21330 0.08393 1.00000
  Al1 Al 0.25000 0.68377 0.23446 1.00000
  Al2 Al 0.75000 0.31623 0.76554 1.00000
  P1 P 0.25000 0.16291 0.72529 1.00000
  P2 P 0.75000 0.83709 0.27471 1.00000
  H1 H 0.25000 0.63026 0.09247 1.00000
  H2 H 0.75000 0.36974 0.90753 1.00000
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