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Ba3(MnGe2)2

Alexandria ALEX

Alex-ID: agm002289487 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(MnGe2)2
Alex-ID
agm002289487
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.46
ų
Cell a
4.4590
Å
Cell b
6.7843
Å
Cell c
9.0414
Å
α angle
107.14
°
β angle
90.00
°
γ angle
109.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(MnGe2)2
Ge
4.00 · 44.4%
Mn
2.00 · 22.2%
Ba
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.3389
eV/atom
Corrected total energy
-45.6266
eV
Raw total energy
-45.6266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.7522
Total magnetisation
7.5807
μB

Additional Information

Prototype ID

A2B3C4_34_spg12

Decomposition

Ba3Ge5 Mn BaGe

Computed at

2019-01-06 04:57:04

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: agm002289487).

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 agm002289487
data_agm002289487
_cell_length_a     4.45897
_cell_length_b     6.78430
_cell_length_c     9.04143
_cell_angle_alpha  107.13987
_cell_angle_beta   89.99607
_cell_angle_gamma  109.16460
_cell_volume       245.46010
_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
  Ge1 Ge 0.27632 0.55288 0.93153 1.00000
  Ge2 Ge 0.72368 0.44712 0.06847 1.00000
  Ge3 Ge 0.13113 0.26305 0.40188 1.00000
  Ge4 Ge 0.86887 0.73695 0.59812 1.00000
  Mn1 Mn 0.30011 0.59936 0.65259 1.00000
  Mn2 Mn 0.69989 0.40064 0.34741 1.00000
  Ba1 Ba 0.39759 0.79549 0.31596 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.60241 0.20451 0.68404 1.00000
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