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PrSm(ErSe3)2

Alexandria ALEX

Alex-ID: agm004959010 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
PrSm(ErSe3)2
Alex-ID
agm004959010
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
300.32
ų
Cell a
7.3120
Å
Cell b
7.3121
Å
Cell c
7.7390
Å
α angle
61.81
°
β angle
61.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm(ErSe3)2
Pr
1.00 · 10.0%
Sm
1.00 · 10.0%
Er
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-1.8368
eV/atom
Corrected total energy
-57.9451
eV
Raw total energy
-57.9451
eV

Electronic Structure

Indirect band gap
2.0255
eV
Direct band gap
2.2436
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

PrSmSe3 Er2Se3

Computed at

2022-08-02 14:42:13.366003

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: agm004959010).

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 agm004959010
data_agm004959010
_cell_length_a     7.31204
_cell_length_b     7.31209
_cell_length_c     7.73902
_cell_angle_alpha  61.80792
_cell_angle_beta   61.80885
_cell_angle_gamma  59.99609
_cell_volume       300.31849
_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 0.81095 0.81098 0.56703 1.00000
  Sm1 Sm 0.31450 0.31448 0.05646 1.00000
  Er1 Er 0.51410 0.51400 0.45790 1.00000
  Er2 Er 0.01198 0.01209 0.96395 1.00000
  Se1 Se 0.62328 0.23073 0.24490 1.00000
  Se2 Se 0.23071 0.90103 0.24489 1.00000
  Se3 Se 0.90112 0.62334 0.24493 1.00000
  Se4 Se 0.39114 0.73058 0.74502 1.00000
  Se5 Se 0.73060 0.13313 0.74506 1.00000
  Se6 Se 0.13321 0.39123 0.74505 1.00000
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