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LaCe2(ZrAs2)3

Alexandria ALEX

Alex-ID: agm035938113 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2(ZrAs2)3
Alex-ID
agm035938113
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.96
ų
Cell a
9.0884
Å
Cell b
9.0884
Å
Cell c
8.1407
Å
α angle
76.54
°
β angle
76.54
°
γ angle
25.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(ZrAs2)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Zr
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.3113
eV/atom
Corrected total energy
-86.0724
eV
Raw total energy
-86.0724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.0610
Total magnetisation
1.0586
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeZrAs2 LaAs ZrAs

Computed at

2024-11-14 02:08:36.469790

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: agm035938113).

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 agm035938113
data_agm035938113
_cell_length_a     9.08836
_cell_length_b     9.08836
_cell_length_c     8.14072
_cell_angle_alpha  76.54088
_cell_angle_beta   76.54088
_cell_angle_gamma  25.67981
_cell_volume       282.95849
_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 0.00000 1.00000
  Ce1 Ce 0.16725 0.16725 0.66716 1.00000
  Ce2 Ce 0.83275 0.83275 0.33284 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.16515 0.16515 0.16910 1.00000
  Zr3 Zr 0.83485 0.83485 0.83090 1.00000
  As1 As 0.67341 0.67341 0.92711 1.00000
  As2 As 0.33783 0.33783 0.59341 1.00000
  As3 As 0.32659 0.32659 0.07289 1.00000
  As4 As 0.00352 0.00352 0.26692 1.00000
  As5 As 0.99648 0.99648 0.73308 1.00000
  As6 As 0.66217 0.66217 0.40659 1.00000
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