Navigation

HEAS Data Platform · Materials Science Database

LaCe2PmSe4

Alexandria ALEX

Alex-ID: agm040240499 · Space group: Imma (#74)

Basic Information

Formula
LaCe2PmSe4
Alex-ID
agm040240499
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
428.52
ų
Cell a
8.4619
Å
Cell b
8.4619
Å
Cell c
8.4619
Å
α angle
119.97
°
β angle
120.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2PmSe4
La
2.00 · 12.5%
Ce
4.00 · 25.0%
Pm
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.8666
eV/atom
Corrected total energy
-100.8819
eV
Raw total energy
-100.8819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
26.6425
Total magnetisation
3.8052
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ce3PmSe4 La3PmSe4

Computed at

2025-01-01 05:58:44

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: agm040240499).

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 agm040240499
data_agm040240499
_cell_length_a     8.46192
_cell_length_b     8.46192
_cell_length_c     8.46192
_cell_angle_alpha  119.97273
_cell_angle_beta   120.00450
_cell_angle_gamma  90.01972
_cell_volume       428.51579
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.24822 0.74753 0.50069 1.00000
  Se2 Se 0.74684 0.74753 0.99931 1.00000
  Se3 Se 0.25316 0.25247 0.00069 1.00000
  Se4 Se 0.75178 0.25247 0.49931 1.00000
  Se5 Se 0.74952 0.74469 0.49516 1.00000
  Se6 Se 0.74952 0.25436 0.00484 1.00000
  Se7 Se 0.25048 0.74564 0.99516 1.00000
  Se8 Se 0.25048 0.25531 0.50484 1.00000
Get direct link