Navigation

HEAS Data Platform · Materials Science Database

LaPm(AgSe2)2

Alexandria ALEX

Alex-ID: agm004787802 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
LaPm(AgSe2)2
Alex-ID
agm004787802
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
220.85
ų
Cell a
7.1091
Å
Cell b
6.6517
Å
Cell c
6.6517
Å
α angle
65.32
°
β angle
57.70
°
γ angle
57.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm(AgSe2)2
La
1.00 · 12.5%
Pm
1.00 · 12.5%
Ag
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-1.1080
eV/atom
Corrected total energy
-38.2069
eV
Raw total energy
-38.2069
eV

Electronic Structure

Indirect band gap
0.2011
eV
Direct band gap
0.6277
eV
DOS at Fermi level
0.2632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_339_spg23

Decomposition

La10Se19 PmSe2 Ag2Se Ag

Computed at

2022-07-20 11:20:19.219550

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: agm004787802).

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 agm004787802
data_agm004787802
_cell_length_a     7.10914
_cell_length_b     6.65167
_cell_length_c     6.65167
_cell_angle_alpha  65.31858
_cell_angle_beta   57.69761
_cell_angle_gamma  57.69761
_cell_volume       220.84902
_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 0.50000 1.00000
  Ag1 Ag 0.16387 0.33613 0.33613 1.00000
  Ag2 Ag 0.83613 0.66387 0.66387 1.00000
  Se1 Se 0.43375 0.08068 0.58183 1.00000
  Se2 Se 0.09626 0.91932 0.41817 1.00000
  Se3 Se 0.90374 0.58183 0.08068 1.00000
  Se4 Se 0.56625 0.41817 0.91932 1.00000
Get direct link