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LaErZn

Alexandria ALEX

Alex-ID: agm017607301 · Space group: P4mm (#99)

Basic Information

Formula
LaErZn
Alex-ID
agm017607301
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
167.02
ų
Cell a
3.6705
Å
Cell b
3.6705
Å
Cell c
12.3971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0396
eV/atom
Formation energy
-0.1899
eV/atom
Corrected total energy
-22.6766
eV
Raw total energy
-22.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
6.8540
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

ABC_2363_spg6

Decomposition

ErZn La

Computed at

2025-04-15 23:27:14

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: agm017607301).

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 agm017607301
data_agm017607301
_cell_length_a     3.67050
_cell_length_b     3.67050
_cell_length_c     12.39712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.02111
_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 0.00000 0.00000 0.69114 1.00000
  La2 La 0.00000 0.00000 0.00038 1.00000
  Er1 Er 0.50000 0.50000 0.20743 1.00000
  Er2 Er 0.00000 0.00000 0.40114 1.00000
  Zn1 Zn 0.50000 0.50000 0.84854 1.00000
  Zn2 Zn 0.50000 0.50000 0.52673 1.00000
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