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Pm5ErSe6

Alexandria ALEX

Alex-ID: agm035274451 · Space group: C2/m (#12)

Basic Information

Formula
Pm5ErSe6
Alex-ID
agm035274451
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.02
ų
Cell a
9.3197
Å
Cell b
9.3197
Å
Cell c
8.3712
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5ErSe6
Pm
5.00 · 41.7%
Er
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.8105
eV/atom
Corrected total energy
-70.9855
eV
Raw total energy
-70.9855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
6.3227
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C6_295_spg44

Decomposition

Pm5ErSe6

Computed at

2024-12-04 11:40:19

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: agm035274451).

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 agm035274451
data_agm035274451
_cell_length_a     9.31969
_cell_length_b     9.31969
_cell_length_c     8.37121
_cell_angle_alpha  77.06383
_cell_angle_beta   102.93617
_cell_angle_gamma  154.19818
_cell_volume       308.01603
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.17054 0.82946 0.83375 1.00000
  Pm3 Pm 0.82946 0.17054 0.16625 1.00000
  Pm4 Pm 0.16870 0.83130 0.33607 1.00000
  Pm5 Pm 0.83130 0.16870 0.66393 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.66110 0.33890 0.08048 1.00000
  Se2 Se 0.33438 0.66562 0.41693 1.00000
  Se3 Se 0.33890 0.66110 0.91952 1.00000
  Se4 Se 0.00099 0.99901 0.76094 1.00000
  Se5 Se 0.99901 0.00099 0.23906 1.00000
  Se6 Se 0.66562 0.33438 0.58307 1.00000
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