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La2ErZn3

Alexandria ALEX

Alex-ID: agm017689642 · Space group: Cmmm (#65)

Basic Information

Formula
La2ErZn3
Alex-ID
agm017689642
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
300.13
ų
Cell a
8.2634
Å
Cell b
8.2634
Å
Cell c
7.3282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ErZn3
La
4.00 · 33.3%
Er
2.00 · 16.7%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.3102
eV/atom
Corrected total energy
-40.2270
eV
Raw total energy
-40.2270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
13.8805
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

ErZn LaZn

Computed at

2025-02-22 13:59:43

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: agm017689642).

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 agm017689642
data_agm017689642
_cell_length_a     8.26340
_cell_length_b     8.26340
_cell_length_c     7.32815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14579
_cell_volume       300.12643
_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 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.83676 0.16324 0.00000 1.00000
  La4 La 0.16324 0.83676 0.00000 1.00000
  Er1 Er 0.83216 0.16784 0.50000 1.00000
  Er2 Er 0.16784 0.83216 0.50000 1.00000
  Zn1 Zn 0.32767 0.67233 0.27136 1.00000
  Zn2 Zn 0.00000 0.00000 0.73340 1.00000
  Zn3 Zn 0.67233 0.32767 0.72864 1.00000
  Zn4 Zn 0.32767 0.67233 0.72864 1.00000
  Zn5 Zn 0.67233 0.32767 0.27136 1.00000
  Zn6 Zn 0.00000 0.00000 0.26660 1.00000
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