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Cs2Pr(MgSe2)2

Alexandria ALEX

Alex-ID: agm004559632 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Pr(MgSe2)2
Alex-ID
agm004559632
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.79
ų
Cell a
4.3326
Å
Cell b
8.6524
Å
Cell c
8.5732
Å
α angle
107.37
°
β angle
104.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pr(MgSe2)2
Cs
2.00 · 22.2%
Pr
1.00 · 11.1%
Mg
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-1.3237
eV/atom
Corrected total energy
-35.5615
eV
Raw total energy
-35.5615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0683
eV
DOS at Fermi level
3.6429
Total magnetisation
0.6986
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

CsPrSe2 Cs2Mg3Se4 Mg

Computed at

2022-06-19 16:15:32.279755

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: agm004559632).

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 agm004559632
data_agm004559632
_cell_length_a     4.33263
_cell_length_b     8.65239
_cell_length_c     8.57319
_cell_angle_alpha  107.36778
_cell_angle_beta   104.63643
_cell_angle_gamma  90.00000
_cell_volume       295.79024
_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 0.12686 0.53841 0.25371 1.00000
  Cs2 Cs 0.87314 0.46159 0.74629 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.67167 0.97565 0.34334 1.00000
  Mg2 Mg 0.32833 0.02435 0.65666 1.00000
  Se1 Se 0.20150 0.15703 0.40301 1.00000
  Se2 Se 0.79850 0.84297 0.59699 1.00000
  Se3 Se 0.52472 0.76699 0.04944 1.00000
  Se4 Se 0.47528 0.23301 0.95056 1.00000
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