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LaCe2(PrAs2)3

Alexandria ALEX

Alex-ID: agm039729102 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2(PrAs2)3
Alex-ID
agm039729102
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.97
ų
Cell a
9.5899
Å
Cell b
9.5899
Å
Cell c
8.5843
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(PrAs2)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.4908
eV/atom
Corrected total energy
-76.9339
eV
Raw total energy
-76.9339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
11.6130
Total magnetisation
1.2565
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CePrAs2 La5CeAs6 CePr2As3

Computed at

2024-12-25 17:36:20

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: agm039729102).

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 agm039729102
data_agm039729102
_cell_length_a     9.58994
_cell_length_b     9.58994
_cell_length_c     8.58429
_cell_angle_alpha  77.03389
_cell_angle_beta   102.96611
_cell_angle_gamma  154.15033
_cell_volume       334.97290
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.16664 0.83336 0.33241 1.00000
  Ce2 Ce 0.83336 0.16664 0.66759 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83365 0.16635 0.16541 1.00000
  Pr3 Pr 0.16635 0.83365 0.83459 1.00000
  As1 As 0.33074 0.66926 0.42091 1.00000
  As2 As 0.33305 0.66695 0.91060 1.00000
  As3 As 0.66926 0.33074 0.57909 1.00000
  As4 As 0.99767 0.00233 0.74985 1.00000
  As5 As 0.00233 0.99767 0.25015 1.00000
  As6 As 0.66695 0.33305 0.08940 1.00000
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