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LaZrCr2

Alexandria ALEX

Alex-ID: agm002820176 · Space group: I-42d (#122)

Basic Information

Formula
LaZrCr2
Alex-ID
agm002820176
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
155.93
ų
Cell a
7.2843
Å
Cell b
7.2843
Å
Cell c
5.9302
Å
α angle
52.11
°
β angle
52.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrCr2
Cr
4.00 · 50.0%
Zr
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0870
eV/atom
Formation energy
1.0505
eV/atom
Corrected total energy
-57.0405
eV
Raw total energy
-57.0405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6365
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrCr2 La

Computed at

2017-01-17 19:48:55

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: agm002820176).

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 agm002820176
data_agm002820176
_cell_length_a     7.28430
_cell_length_b     7.28430
_cell_length_c     5.93017
_cell_angle_alpha  52.10813
_cell_angle_beta   52.10813
_cell_angle_gamma  90.00000
_cell_volume       155.93407
_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
  Cr1 Cr 0.62043 0.12500 0.25000 1.00000
  Cr2 Cr 0.12957 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.37957 0.75000 1.00000
  Cr4 Cr 0.87500 0.87043 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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