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La2Zr2Se2O5

Alexandria ALEX

Alex-ID: agm002298433 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Zr2Se2O5
Alex-ID
agm002298433
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.73
ų
Cell a
4.1059
Å
Cell b
4.1059
Å
Cell c
12.8325
Å
α angle
99.21
°
β angle
99.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zr2Se2O5
O
5.00 · 45.5%
Se
2.00 · 18.2%
Zr
2.00 · 18.2%
La
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3319
eV/atom
Corrected total energy
-95.3746
eV
Raw total energy
-91.8631
eV

Electronic Structure

Indirect band gap
1.6672
eV
Direct band gap
1.6672
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

La2Zr2Se2O5

Computed at

2018-10-25 17:22:53

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: agm002298433).

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 agm002298433
data_agm002298433
_cell_length_a     4.10594
_cell_length_b     4.10594
_cell_length_c     12.83254
_cell_angle_alpha  99.20681
_cell_angle_beta   99.20681
_cell_angle_gamma  89.99973
_cell_volume       210.72937
_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
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10055 0.60057 0.20123 1.00000
  O3 O 0.39943 0.89945 0.79877 1.00000
  O4 O 0.60057 0.10055 0.20123 1.00000
  O5 O 0.89945 0.39943 0.79877 1.00000
  Se1 Se 0.20479 0.20479 0.40963 1.00000
  Se2 Se 0.79521 0.79521 0.59037 1.00000
  Zr1 Zr 0.07902 0.07902 0.15811 1.00000
  Zr2 Zr 0.92098 0.92098 0.84189 1.00000
  La1 La 0.33456 0.33456 0.66905 1.00000
  La2 La 0.66544 0.66544 0.33095 1.00000
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