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BaMn2

Alexandria ALEX

Alex-ID: agm005483000 · Space group: C2/m (#12)

Basic Information

Formula
BaMn2
Alex-ID
agm005483000
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.19
ų
Cell a
6.9275
Å
Cell b
6.9275
Å
Cell c
8.0794
Å
α angle
44.70
°
β angle
44.70
°
γ angle
35.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMn2
Ba
2.00 · 33.3%
Mn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5354
eV/atom
Formation energy
0.5354
eV/atom
Corrected total energy
-37.3112
eV
Raw total energy
-37.3112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.3190
Total magnetisation
-1.6729
μB

Additional Information

Prototype ID

AB2_649_spg12

Decomposition

Mn Ba

Computed at

2023-03-21 14:12:35.033131

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: agm005483000).

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 agm005483000
data_agm005483000
_cell_length_a     6.92749
_cell_length_b     6.92749
_cell_length_c     8.07943
_cell_angle_alpha  44.69907
_cell_angle_beta   44.69907
_cell_angle_gamma  35.60748
_cell_volume       150.19403
_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
  Ba1 Ba 0.56403 0.56403 0.71253 1.00000
  Ba2 Ba 0.43597 0.43597 0.28747 1.00000
  Mn1 Mn 0.75452 0.75452 0.10975 1.00000
  Mn2 Mn 0.13576 0.13576 0.29511 1.00000
  Mn3 Mn 0.86424 0.86424 0.70489 1.00000
  Mn4 Mn 0.24548 0.24548 0.89025 1.00000
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