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LaErZn

Alexandria ALEX

Alex-ID: agm017274589 · Space group: Cmcm (#63)

Basic Information

Formula
LaErZn
Alex-ID
agm017274589
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.13
ų
Cell a
8.5239
Å
Cell b
8.5239
Å
Cell c
5.4143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaErZn
La
2.00 · 33.3%
Er
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.2185
eV/atom
Corrected total energy
-22.8480
eV
Raw total energy
-22.8480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.5951
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

ErZn La

Computed at

2025-04-16 19:03:47

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: agm017274589).

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 agm017274589
data_agm017274589
_cell_length_a     8.52393
_cell_length_b     8.52393
_cell_length_c     5.41426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.85890
_cell_volume       167.12983
_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 0.57746 0.42254 0.25000 1.00000
  La2 La 0.42254 0.57746 0.75000 1.00000
  Er1 Er 0.72435 0.27565 0.75000 1.00000
  Er2 Er 0.27565 0.72435 0.25000 1.00000
  Zn1 Zn 0.08301 0.91699 0.75000 1.00000
  Zn2 Zn 0.91699 0.08301 0.25000 1.00000
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