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Ca2PSe4

Alexandria ALEX

Alex-ID: agm003447348 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca2PSe4
Alex-ID
agm003447348
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
349.67
ų
Cell a
6.6887
Å
Cell b
6.7903
Å
Cell c
8.0418
Å
α angle
90.00
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PSe4
Ca
4.00 · 28.6%
P
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
-1.0151
eV/atom
Corrected total energy
-60.9637
eV
Raw total energy
-60.9637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3729
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1153_spg11

Decomposition

CaPSe3 CaSe

Computed at

2022-02-18 20:46:58.167453

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: agm003447348).

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 agm003447348
data_agm003447348
_cell_length_a     6.68871
_cell_length_b     6.79028
_cell_length_c     8.04178
_cell_angle_alpha  90.00000
_cell_angle_beta   106.78945
_cell_angle_gamma  90.00000
_cell_volume       349.67381
_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 0.76502 0.75000 0.07111 1.00000
  Ca2 Ca 0.23498 0.25000 0.92889 1.00000
  Ca3 Ca 0.27262 0.25000 0.45009 1.00000
  Ca4 Ca 0.72738 0.75000 0.54991 1.00000
  P1 P 0.24379 0.75000 0.18720 1.00000
  P2 P 0.75621 0.25000 0.81280 1.00000
  Se1 Se 0.48214 0.50135 0.23811 1.00000
  Se2 Se 0.09418 0.75000 0.86620 1.00000
  Se3 Se 0.90582 0.25000 0.13380 1.00000
  Se4 Se 0.48214 0.99865 0.23811 1.00000
  Se5 Se 0.88761 0.25000 0.56376 1.00000
  Se6 Se 0.51786 0.00135 0.76189 1.00000
  Se7 Se 0.51786 0.49865 0.76189 1.00000
  Se8 Se 0.11239 0.75000 0.43624 1.00000
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