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LiEr4Zr4O14

Alexandria ALEX

Alex-ID: agm005270946 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
LiEr4Zr4O14
Alex-ID
agm005270946
Elements
4
Sites
23
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
300.64
ų
Cell a
3.5109
Å
Cell b
7.6382
Å
Cell c
11.2108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr4Zr4O14
Li
1.00 · 4.3%
Er
4.00 · 17.4%
Zr
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
-3.6226
eV/atom
Corrected total energy
-207.0931
eV
Raw total energy
-197.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
1.1484
Total magnetisation
0.1440
μB

Additional Information

Prototype ID

AB4C4D14_12_spg25

Decomposition

Er4Zr3O12 Li2ZrO3 Zr5O2 ZrO2

Computed at

2023-05-09 09:50:48.460548

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: agm005270946).

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 agm005270946
data_agm005270946
_cell_length_a     3.51086
_cell_length_b     7.63823
_cell_length_c     11.21083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.63839
_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
  Li1 Li 0.50000 0.50000 0.70131 1.00000
  Er1 Er 0.00000 0.24249 0.24603 1.00000
  Er2 Er 0.50000 0.00000 0.53419 1.00000
  Er3 Er 0.00000 0.75751 0.24603 1.00000
  Er4 Er 0.50000 0.50000 0.00102 1.00000
  Zr1 Zr 0.50000 0.00000 0.00520 1.00000
  Zr2 Zr 0.50000 0.50000 0.45256 1.00000
  Zr3 Zr 0.00000 0.22628 0.77093 1.00000
  Zr4 Zr 0.00000 0.77372 0.77093 1.00000
  O1 O 0.00000 0.00000 0.11997 1.00000
  O2 O 0.50000 0.21919 0.39557 1.00000
  O3 O 0.00000 0.00000 0.64296 1.00000
  O4 O 0.00000 0.50000 0.54900 1.00000
  O5 O 0.50000 0.23692 0.90324 1.00000
  O6 O 0.50000 0.76308 0.90324 1.00000
  O7 O 0.50000 0.25593 0.66742 1.00000
  O8 O 0.00000 0.00000 0.87985 1.00000
  O9 O 0.00000 0.50000 0.80577 1.00000
  O10 O 0.50000 0.28913 0.13614 1.00000
  O11 O 0.50000 0.71087 0.13614 1.00000
  O12 O 0.50000 0.78081 0.39557 1.00000
  O13 O 0.00000 0.50000 0.31950 1.00000
  O14 O 0.50000 0.74407 0.66742 1.00000
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