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LiPmAs

Alexandria ALEX

Alex-ID: agm005663350 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LiPmAs
Alex-ID
agm005663350
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
125.81
ų
Cell a
4.1822
Å
Cell b
4.1822
Å
Cell c
7.1930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmAs
Li
2.00 · 33.3%
Pm
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0300
eV/atom
Corrected total energy
-28.8082
eV
Raw total energy
-28.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
2.7172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

LiPmAs

Computed at

2023-06-17 17:55:05.368952

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: agm005663350).

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 agm005663350
data_agm005663350
_cell_length_a     4.18222
_cell_length_b     4.18222
_cell_length_c     7.19301
_cell_angle_alpha  89.99813
_cell_angle_beta   90.00187
_cell_angle_gamma  89.99999
_cell_volume       125.81277
_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
  Li1 Li 0.75001 0.75001 1.00000 1.00000
  Li2 Li 0.24999 0.24999 0.00000 1.00000
  Pm1 Pm 0.25010 0.74990 0.34283 1.00000
  Pm2 Pm 0.74990 0.25010 0.65717 1.00000
  As1 As 0.75012 0.24988 0.23172 1.00000
  As2 As 0.24988 0.75012 0.76828 1.00000
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