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PmEr3Se4

Alexandria ALEX

Alex-ID: agm003559965 · Space group: Pm-3m (#221)

Basic Information

Formula
PmEr3Se4
Alex-ID
agm003559965
Elements
3
Sites
8
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
192.33
ų
Cell a
5.7723
Å
Cell b
5.7723
Å
Cell c
5.7723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr3Se4
Pm
1.00 · 12.5%
Er
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.6990
eV/atom
Corrected total energy
-45.9932
eV
Raw total energy
-45.9932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_33_spg221

Decomposition

PmErSe2 ErSe

Computed at

2022-03-23 01:58:12.988392

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: agm003559965).

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 agm003559965
data_agm003559965
_cell_length_a     5.77227
_cell_length_b     5.77227
_cell_length_c     5.77227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.32664
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
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