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La3Er2Zr3

Alexandria ALEX

Alex-ID: agm009693228 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La3Er2Zr3
Alex-ID
agm009693228
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
475.02
ų
Cell a
5.5334
Å
Cell b
6.1801
Å
Cell c
13.8907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Er2Zr3
La
6.00 · 37.5%
Er
4.00 · 25.0%
Zr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
0.1271
eV/atom
Corrected total energy
-97.0709
eV
Raw total energy
-97.0709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9475
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

La7Er LaEr2 Zr

Computed at

2024-07-14 19:07:37.236438

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: agm009693228).

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 agm009693228
data_agm009693228
_cell_length_a     5.53344
_cell_length_b     6.18009
_cell_length_c     13.89066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.02087
_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 0.36663 0.35901 1.00000
  La2 La 0.50000 0.63337 0.85901 1.00000
  La3 La 0.00000 0.36663 0.64099 1.00000
  La4 La 0.50000 0.63337 0.14099 1.00000
  La5 La 0.50000 0.16936 0.50000 1.00000
  La6 La 0.00000 0.83064 0.00000 1.00000
  Er1 Er 0.00000 0.29970 0.87839 1.00000
  Er2 Er 0.50000 0.70030 0.37839 1.00000
  Er3 Er 0.00000 0.29970 0.12161 1.00000
  Er4 Er 0.50000 0.70030 0.62161 1.00000
  Zr1 Zr 0.50000 0.12421 0.23459 1.00000
  Zr2 Zr 0.00000 0.87579 0.73459 1.00000
  Zr3 Zr 0.50000 0.12421 0.76541 1.00000
  Zr4 Zr 0.00000 0.87579 0.26541 1.00000
  Zr5 Zr 0.00000 0.83360 0.50000 1.00000
  Zr6 Zr 0.50000 0.16640 0.00000 1.00000
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