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LaMn2

Alexandria ALEX

Alex-ID: agm005456934 · Space group: Cmcm (#63)

Basic Information

Formula
LaMn2
Alex-ID
agm005456934
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
122.18
ų
Cell a
10.5978
Å
Cell b
10.5978
Å
Cell c
3.8381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMn2
La
2.00 · 33.3%
Mn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3441
eV/atom
Formation energy
0.3441
eV/atom
Corrected total energy
-44.4683
eV
Raw total energy
-44.4683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.9769
Total magnetisation
0.8410
μB

Additional Information

Prototype ID

AB2_1552_spg6

Decomposition

Mn La

Computed at

2023-03-21 13:35:17.860520

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: agm005456934).

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 agm005456934
data_agm005456934
_cell_length_a     10.59776
_cell_length_b     10.59776
_cell_length_c     3.83809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.53477
_cell_volume       122.17865
_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 0.67627 0.32373 0.75000 1.00000
  La2 La 0.32373 0.67627 0.25000 1.00000
  Mn1 Mn 0.44226 0.55774 0.75000 1.00000
  Mn2 Mn 0.04128 0.95872 0.75000 1.00000
  Mn3 Mn 0.95872 0.04128 0.25000 1.00000
  Mn4 Mn 0.55774 0.44226 0.25000 1.00000
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