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LaMn2Re

Alexandria ALEX

Alex-ID: agm004348317 · Space group: Immm (#71)

Basic Information

Formula
LaMn2Re
Alex-ID
agm004348317
Elements
3
Sites
4
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
77.84
ų
Cell a
5.5787
Å
Cell b
5.5787
Å
Cell c
5.5787
Å
α angle
145.46
°
β angle
126.83
°
γ angle
64.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMn2Re
La
1.00 · 25.0%
Mn
2.00 · 50.0%
Re
1.00 · 25.0%

Energy & Stability

Energy above hull
0.7105
eV/atom
Formation energy
0.6181
eV/atom
Corrected total energy
-33.2421
eV
Raw total energy
-33.2421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.0086
Total magnetisation
6.4642
μB

Additional Information

Prototype ID

ABC2_7001_spg12

Decomposition

Mn2Re La

Computed at

2023-03-13 19:40:39.578021

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: agm004348317).

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 agm004348317
data_agm004348317
_cell_length_a     5.57872
_cell_length_b     5.57872
_cell_length_c     5.57872
_cell_angle_alpha  145.45728
_cell_angle_beta   126.83076
_cell_angle_gamma  64.96591
_cell_volume       77.83819
_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 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.96306 0.96306 1.00000 1.00000
  Mn2 Mn 0.53694 0.53694 0.00000 1.00000
  Re1 Re 0.75000 0.25000 0.50000 1.00000
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