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Li4PmAs2

Alexandria ALEX

Alex-ID: agm006029072 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Li4PmAs2
Alex-ID
agm006029072
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
251.54
ų
Cell a
4.1819
Å
Cell b
7.7557
Å
Cell c
7.7557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4PmAs2
Li
8.00 · 57.1%
Pm
2.00 · 14.3%
As
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.8265
eV/atom
Corrected total energy
-54.9805
eV
Raw total energy
-54.9805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.5614
Total magnetisation
0.3798
μB

Additional Information

Prototype ID

AB2C4_119_spg136

Decomposition

Li4PmAs2

Computed at

2023-10-13 17:57:01

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: agm006029072).

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 agm006029072
data_agm006029072
_cell_length_a     4.18188
_cell_length_b     7.75571
_cell_length_c     7.75571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.54459
_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 0.00000 0.09615 0.33434 1.00000
  Li2 Li 0.00000 0.90385 0.66566 1.00000
  Li3 Li 0.50000 0.16566 0.59615 1.00000
  Li4 Li 0.50000 0.83434 0.40385 1.00000
  Li5 Li 0.50000 0.40385 0.83434 1.00000
  Li6 Li 0.50000 0.59615 0.16566 1.00000
  Li7 Li 0.00000 0.33434 0.09615 1.00000
  Li8 Li 0.00000 0.66566 0.90385 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.21243 0.78757 1.00000
  As2 As 0.00000 0.78757 0.21243 1.00000
  As3 As 0.50000 0.71243 0.71243 1.00000
  As4 As 0.50000 0.28757 0.28757 1.00000
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