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La2PmSmSe4

Alexandria ALEX

Alex-ID: agm040283335 · Space group: Imma (#74)

Basic Information

Formula
La2PmSmSe4
Alex-ID
agm040283335
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
434.01
ų
Cell a
8.4984
Å
Cell b
8.4984
Å
Cell c
8.4984
Å
α angle
120.06
°
β angle
119.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmSmSe4
La
4.00 · 25.0%
Pm
2.00 · 12.5%
Sm
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.9111
eV/atom
Corrected total energy
-97.1605
eV
Raw total energy
-97.1605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
10.6120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

LaSm4Se5 La4SmSe5 LaPm4Se5

Computed at

2024-11-13 15:14:02.052688

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: agm040283335).

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 agm040283335
data_agm040283335
_cell_length_a     8.49844
_cell_length_b     8.49844
_cell_length_c     8.49844
_cell_angle_alpha  120.06081
_cell_angle_beta   119.94019
_cell_angle_gamma  89.99916
_cell_volume       434.00954
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75333 0.74827 0.49493 1.00000
  Se2 Se 0.75333 0.25840 0.00507 1.00000
  Se3 Se 0.24667 0.74160 0.99493 1.00000
  Se4 Se 0.24667 0.25173 0.50507 1.00000
  Se5 Se 0.75414 0.74746 0.00668 1.00000
  Se6 Se 0.24078 0.74746 0.49332 1.00000
  Se7 Se 0.75922 0.25254 0.50668 1.00000
  Se8 Se 0.24586 0.25254 0.99332 1.00000
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