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Pm2Ho(ErSe2)3

Alexandria ALEX

Alex-ID: agm029936635 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Ho(ErSe2)3
Alex-ID
agm029936635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.91
ų
Cell a
7.0629
Å
Cell b
7.0629
Å
Cell c
7.1496
Å
α angle
80.57
°
β angle
99.43
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho(ErSe2)3
Pm
2.00 · 16.7%
Ho
1.00 · 8.3%
Er
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.7462
eV/atom
Corrected total energy
-69.6660
eV
Raw total energy
-69.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
5.5165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoEr4Se5 Ho4ErSe5 PmErSe2

Computed at

2025-01-16 04:25:36

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: agm029936635).

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 agm029936635
data_agm029936635
_cell_length_a     7.06294
_cell_length_b     7.06294
_cell_length_c     7.14964
_cell_angle_alpha  80.56677
_cell_angle_beta   99.43323
_cell_angle_gamma  59.74045
_cell_volume       290.90698
_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 0.33248 0.33248 0.00000 1.00000
  Pm2 Pm 0.66752 0.66752 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.17215 0.17215 0.50000 1.00000
  Er2 Er 0.82785 0.82785 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.41142 0.91340 0.25917 1.00000
  Se2 Se 0.23730 0.76270 0.73692 1.00000
  Se3 Se 0.58858 0.08660 0.74083 1.00000
  Se4 Se 0.08660 0.58858 0.25917 1.00000
  Se5 Se 0.76270 0.23730 0.26308 1.00000
  Se6 Se 0.91340 0.41142 0.74083 1.00000
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