Navigation

HEAS Data Platform · Materials Science Database

LaPm(PrSe2)2

Alexandria ALEX

Alex-ID: agm034383469 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaPm(PrSe2)2
Alex-ID
agm034383469
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
218.79
ų
Cell a
7.4027
Å
Cell b
4.2270
Å
Cell c
7.3988
Å
α angle
90.00
°
β angle
109.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm(PrSe2)2
La
1.00 · 12.5%
Pm
1.00 · 12.5%
Pr
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.8772
eV/atom
Corrected total energy
-48.2257
eV
Raw total energy
-48.2257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
5.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_163_spg10

Decomposition

Pm3PrSe4 LaPm4Se5 LaPr2Se3

Computed at

2025-03-13 00:11:57

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: agm034383469).

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 agm034383469
data_agm034383469
_cell_length_a     7.40269
_cell_length_b     4.22697
_cell_length_c     7.39880
_cell_angle_alpha  90.00000
_cell_angle_beta   109.08226
_cell_angle_gamma  90.00000
_cell_volume       218.79384
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.74678 0.50000 0.75092 1.00000
  Se2 Se 0.25322 0.50000 0.24908 1.00000
  Se3 Se 0.74529 0.00000 0.24625 1.00000
  Se4 Se 0.25471 0.00000 0.75375 1.00000
Get direct link