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La2ZnSe

Alexandria ALEX

Alex-ID: agm005755908 · Space group: Cmcm (#63)

Basic Information

Formula
La2ZnSe
Alex-ID
agm005755908
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
229.11
ų
Cell a
4.4403
Å
Cell b
4.1883
Å
Cell c
12.4963
Å
α angle
99.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ZnSe
La
4.00 · 50.0%
Zn
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-1.1024
eV/atom
Corrected total energy
-38.0663
eV
Raw total energy
-38.0663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
7.8619
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

LaZn LaSe

Computed at

2023-07-13 18:39:49.033915

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: agm005755908).

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 agm005755908
data_agm005755908
_cell_length_a     4.44032
_cell_length_b     4.18827
_cell_length_c     12.49629
_cell_angle_alpha  99.64717
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.11083
_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 0.75000 0.68572 0.37144 1.00000
  La2 La 0.25000 0.31428 0.62856 1.00000
  La3 La 0.75000 0.93053 0.86105 1.00000
  La4 La 0.25000 0.06947 0.13895 1.00000
  Zn1 Zn 0.25000 0.46362 0.92724 1.00000
  Zn2 Zn 0.75000 0.53638 0.07276 1.00000
  Se1 Se 0.25000 0.19186 0.38373 1.00000
  Se2 Se 0.75000 0.80814 0.61627 1.00000
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