Navigation

HEAS Data Platform · Materials Science Database

LaPmGaI

Alexandria ALEX

Alex-ID: agm005200529 · Space group: Cm (#8)

Basic Information

Formula
LaPmGaI
Alex-ID
agm005200529
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.14
ų
Cell a
4.0245
Å
Cell b
4.0309
Å
Cell c
8.7520
Å
α angle
89.81
°
β angle
107.77
°
γ angle
110.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmGaI
La
1.00 · 25.0%
Pm
1.00 · 25.0%
Ga
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.7577
eV/atom
Corrected total energy
-17.2884
eV
Raw total energy
-17.2884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
2.3882
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_357_spg8

Decomposition

Pm5Ga3 PmGa La3GaI3

Computed at

2022-07-10 12:04:05.977592

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: agm005200529).

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 agm005200529
data_agm005200529
_cell_length_a     4.02453
_cell_length_b     4.03086
_cell_length_c     8.75202
_cell_angle_alpha  89.80582
_cell_angle_beta   107.76568
_cell_angle_gamma  110.11004
_cell_volume       126.14368
_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 0.09513 0.97007 0.08028 1.00000
  Pm1 Pm 0.52172 0.11532 0.65316 1.00000
  Ga1 Ga 0.30704 0.54047 0.86330 1.00000
  I1 I 0.95401 0.40494 0.37292 1.00000
Get direct link