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LiTmAs

Alexandria ALEX

Alex-ID: agm016513629 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LiTmAs
Alex-ID
agm016513629
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
115.37
ų
Cell a
3.9793
Å
Cell b
3.9793
Å
Cell c
7.2858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTmAs
Li
2.00 · 33.3%
Tm
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.9780
eV/atom
Corrected total energy
-27.9374
eV
Raw total energy
-27.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.0417
Total magnetisation
-0.0146
μB

Additional Information

Prototype ID

ABC_625_spg129

Decomposition

LiTmAs

Computed at

2025-04-13 23:08:53

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: agm016513629).

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 agm016513629
data_agm016513629
_cell_length_a     3.97931
_cell_length_b     3.97931
_cell_length_c     7.28580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.36993
_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 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.85400 1.00000
  Tm2 Tm 0.00000 0.50000 0.14600 1.00000
  As1 As 0.50000 0.00000 0.25790 1.00000
  As2 As 0.00000 0.50000 0.74210 1.00000
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