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Pr3Ho(ErSe3)2

Alexandria ALEX

Alex-ID: agm004608564 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ho(ErSe3)2
Alex-ID
agm004608564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.45
ų
Cell a
7.0961
Å
Cell b
7.0961
Å
Cell c
7.3875
Å
α angle
99.21
°
β angle
99.21
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho(ErSe3)2
Pr
3.00 · 25.0%
Ho
1.00 · 8.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.7815
eV/atom
Corrected total energy
-70.3778
eV
Raw total energy
-70.3778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
5.3503
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr4HoSe5 PrErSe2 Pr2Ho3Se5

Computed at

2022-06-29 11:58:40.853652

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: agm004608564).

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 agm004608564
data_agm004608564
_cell_length_a     7.09614
_cell_length_b     7.09614
_cell_length_c     7.38751
_cell_angle_alpha  99.20643
_cell_angle_beta   99.20643
_cell_angle_gamma  120.21434
_cell_volume       304.44828
_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
  Pr1 Pr 0.16593 0.83407 0.50000 1.00000
  Pr2 Pr 0.83407 0.16593 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33345 0.66655 0.00000 1.00000
  Er2 Er 0.66655 0.33345 0.00000 1.00000
  Se1 Se 0.92374 0.58914 0.77067 1.00000
  Se2 Se 0.74160 0.74160 0.22878 1.00000
  Se3 Se 0.07626 0.41086 0.22933 1.00000
  Se4 Se 0.58914 0.92374 0.77067 1.00000
  Se5 Se 0.25840 0.25840 0.77122 1.00000
  Se6 Se 0.41086 0.07626 0.22933 1.00000
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