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CsMgPaSe4

Alexandria ALEX

Alex-ID: agm098946009 · Space group: P2/m (#10)

Basic Information

Formula
CsMgPaSe4
Alex-ID
agm098946009
Elements
4
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
246.35
ų
Cell a
6.7564
Å
Cell b
4.2169
Å
Cell c
9.1685
Å
α angle
90.00
°
β angle
109.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgPaSe4
Cs
1.00 · 14.3%
Mg
1.00 · 14.3%
Pa
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.3585
eV/atom
Corrected total energy
-35.4213
eV
Raw total energy
-35.4213
eV

Electronic Structure

Indirect band gap
1.4187
eV
Direct band gap
1.5032
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_83_spg8

Decomposition

CsPaSe3 MgSe

Computed at

2025-05-06 00:41:46

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: agm098946009).

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 agm098946009
data_agm098946009
_cell_length_a     6.75641
_cell_length_b     4.21695
_cell_length_c     9.16854
_cell_angle_alpha  90.00000
_cell_angle_beta   109.42798
_cell_angle_gamma  90.00000
_cell_volume       246.35093
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.26366 0.50000 0.82822 1.00000
  Se2 Se 0.73634 0.50000 0.17178 1.00000
  Se3 Se 0.76462 0.00000 0.81877 1.00000
  Se4 Se 0.23538 0.00000 0.18123 1.00000
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