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BaMnGe2Ru

Alexandria ALEX

Alex-ID: agm047632856 · Space group: I-4m2 (#119)

Basic Information

Formula
BaMnGe2Ru
Alex-ID
agm047632856
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
107.58
ų
Cell a
6.7712
Å
Cell b
6.7712
Å
Cell c
6.7712
Å
α angle
143.82
°
β angle
143.82
°
γ angle
52.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnGe2Ru
Ba
1.00 · 20.0%
Mn
1.00 · 20.0%
Ge
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.3598
eV/atom
Corrected total energy
-31.4021
eV
Raw total energy
-31.4021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
2.3573
Total magnetisation
2.5549
μB

Additional Information

Prototype ID

ABCD2_160_spg1

Decomposition

Mn3Ge Ba3Ge5 Ba(GeRu)2 Mn

Computed at

2025-04-15 19:49:35

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: agm047632856).

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 agm047632856
data_agm047632856
_cell_length_a     6.77123
_cell_length_b     6.77123
_cell_length_c     6.77123
_cell_angle_alpha  143.81837
_cell_angle_beta   143.81837
_cell_angle_gamma  52.09898
_cell_volume       107.57957
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.64419 0.64419 0.00000 1.00000
  Ge2 Ge 0.35581 0.35581 0.00000 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
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