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La2Zr5Mn2

Alexandria ALEX

Alex-ID: agm009094047 · Space group: C2/m (#12)

Basic Information

Formula
La2Zr5Mn2
Alex-ID
agm009094047
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.64
ų
Cell a
3.3696
Å
Cell b
9.4719
Å
Cell c
8.1334
Å
α angle
120.13
°
β angle
78.12
°
γ angle
110.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zr5Mn2
La
2.00 · 22.2%
Zr
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-70.4317
eV
Raw total energy
-70.4317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
11.3077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_507_spg2

Decomposition

La ZrMn2 Zr

Computed at

2024-03-07 04:56:35.991426

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: agm009094047).

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 agm009094047
data_agm009094047
_cell_length_a     3.36961
_cell_length_b     9.47189
_cell_length_c     8.13341
_cell_angle_alpha  120.12692
_cell_angle_beta   78.12476
_cell_angle_gamma  110.89528
_cell_volume       209.64307
_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 0.17987 0.62565 0.89076 1.00000
  La2 La 0.82013 0.37435 0.10924 1.00000
  Zr1 Zr 0.31115 0.14543 0.66999 1.00000
  Zr2 Zr 0.68885 0.85457 0.33001 1.00000
  Zr3 Zr 0.09289 0.31470 0.44542 1.00000
  Zr4 Zr 0.90711 0.68530 0.55458 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.58018 0.93235 0.70366 1.00000
  Mn2 Mn 0.41982 0.06765 0.29634 1.00000
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