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LaZr5Cr2

Alexandria ALEX

Alex-ID: agm044401509 · Space group: I4/mmm (#139)

Basic Information

Formula
LaZr5Cr2
Alex-ID
agm044401509
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.24
ų
Cell a
8.4328
Å
Cell b
8.4328
Å
Cell c
8.4328
Å
α angle
147.74
°
β angle
147.74
°
γ angle
46.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZr5Cr2
La
1.00 · 12.5%
Zr
5.00 · 62.5%
Cr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2141
eV/atom
Formation energy
0.1959
eV/atom
Corrected total energy
-65.3478
eV
Raw total energy
-65.3478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.8898
Total magnetisation
2.4449
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

ZrCr2 La Zr

Computed at

2024-10-22 05:27:32.032556

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: agm044401509).

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 agm044401509
data_agm044401509
_cell_length_a     8.43277
_cell_length_b     8.43277
_cell_length_c     8.43277
_cell_angle_alpha  147.74110
_cell_angle_beta   147.74110
_cell_angle_gamma  46.26770
_cell_volume       170.23756
_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 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.35096 0.85096 0.50000 1.00000
  Zr3 Zr 0.85096 0.35096 0.50000 1.00000
  Zr4 Zr 0.64904 0.14904 0.50000 1.00000
  Zr5 Zr 0.14904 0.64904 0.50000 1.00000
  Cr1 Cr 0.75101 0.75101 0.00000 1.00000
  Cr2 Cr 0.24899 0.24899 0.00000 1.00000
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