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LaZr2As

Alexandria ALEX

Alex-ID: agm003802470 · Space group: C2/m (#12)

Basic Information

Formula
LaZr2As
Alex-ID
agm003802470
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.25
ų
Cell a
5.2046
Å
Cell b
6.0070
Å
Cell c
3.5801
Å
α angle
72.74
°
β angle
89.83
°
γ angle
115.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZr2As
As
1.00 · 25.0%
Zr
2.00 · 50.0%
La
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5552
eV/atom
Formation energy
-0.2321
eV/atom
Corrected total energy
-27.6016
eV
Raw total energy
-27.6016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
4.4426
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_7001_spg12

Decomposition

Zr LaAs

Computed at

2022-09-10 07:13:45

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: agm003802470).

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 agm003802470
data_agm003802470
_cell_length_a     5.20456
_cell_length_b     6.00698
_cell_length_c     3.58010
_cell_angle_alpha  72.73860
_cell_angle_beta   89.83283
_cell_angle_gamma  115.61623
_cell_volume       95.25490
_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
  As1 As 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
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