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Pm2CrSe4

Alexandria ALEX

Alex-ID: agm096004847 · Space group: P2/m (#10)

Basic Information

Formula
Pm2CrSe4
Alex-ID
agm096004847
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
188.91
ų
Cell a
6.5379
Å
Cell b
4.0786
Å
Cell c
7.0902
Å
α angle
90.00
°
β angle
92.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CrSe4
Pm
2.00 · 28.6%
Cr
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1787
eV/atom
Formation energy
-1.3030
eV/atom
Corrected total energy
-42.2077
eV
Raw total energy
-42.2077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
3.4991
Total magnetisation
3.9353
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Cr3Se4 Pm2Se3 Cr

Computed at

2025-04-10 16:44:05

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: agm096004847).

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 agm096004847
data_agm096004847
_cell_length_a     6.53787
_cell_length_b     4.07865
_cell_length_c     7.09016
_cell_angle_alpha  90.00000
_cell_angle_beta   92.27758
_cell_angle_gamma  90.00000
_cell_volume       188.91463
_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
  Pm1 Pm 0.00009 0.50000 0.00009 1.00000
  Pm2 Pm 0.99986 0.00000 0.50006 1.00000
  Cr1 Cr 0.50007 0.50000 0.99989 1.00000
  Se1 Se 0.28325 0.00000 0.16322 1.00000
  Se2 Se 0.25892 0.50000 0.68329 1.00000
  Se3 Se 0.74095 0.50000 0.31664 1.00000
  Se4 Se 0.71686 0.00000 0.83681 1.00000
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