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PrHo2ErSe4

Alexandria ALEX

Alex-ID: agm004778439 · Space group: P2/m (#10)

Basic Information

Formula
PrHo2ErSe4
Alex-ID
agm004778439
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.84
ų
Cell a
4.0397
Å
Cell b
7.0847
Å
Cell c
7.2215
Å
α angle
71.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo2ErSe4
Pr
1.00 · 12.5%
Ho
2.00 · 25.0%
Er
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.7327
eV/atom
Corrected total energy
-46.3282
eV
Raw total energy
-46.3282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.3772
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pr2Er3Se5 Ho4ErSe5 Pr2Ho3Se5

Computed at

2022-07-20 17:13:21.541050

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: agm004778439).

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 agm004778439
data_agm004778439
_cell_length_a     4.03970
_cell_length_b     7.08474
_cell_length_c     7.22151
_cell_angle_alpha  71.35637
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       195.83567
_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 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.76167 0.73665 1.00000
  Se2 Se 1.00000 0.23834 0.26335 1.00000
  Se3 Se 0.50000 0.75442 0.25782 1.00000
  Se4 Se 0.50000 0.24558 0.74217 1.00000
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