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LiCe(ThAs2)2

Alexandria ALEX

Alex-ID: agm004837136 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LiCe(ThAs2)2
Alex-ID
agm004837136
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
212.93
ų
Cell a
4.2638
Å
Cell b
7.2956
Å
Cell c
7.2585
Å
α angle
109.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe(ThAs2)2
Li
1.00 · 12.5%
Ce
1.00 · 12.5%
Th
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-1.1603
eV/atom
Corrected total energy
-50.5732
eV
Raw total energy
-50.5732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.3415
Total magnetisation
0.6294
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Li2ThAs2 CeAs Th3As4

Computed at

2022-07-16 22:02:25.543006

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: agm004837136).

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 agm004837136
data_agm004837136
_cell_length_a     4.26382
_cell_length_b     7.29560
_cell_length_c     7.25853
_cell_angle_alpha  109.42881
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.93432
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.25065 0.24669 1.00000
  As2 As 0.50000 0.74935 0.75331 1.00000
  As3 As 0.00000 0.24741 0.74871 1.00000
  As4 As 0.00000 0.75259 0.25129 1.00000
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