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BaMn2GeH8

Alexandria ALEX

Alex-ID: agm007474558 · Space group: C2 (#5)

Basic Information

Formula
BaMn2GeH8
Alex-ID
agm007474558
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
113.17
ų
Cell a
4.4051
Å
Cell b
4.4051
Å
Cell c
6.8393
Å
α angle
68.44
°
β angle
68.44
°
γ angle
73.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMn2GeH8
Ba
1.00 · 8.3%
Mn
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.1622
eV/atom
Corrected total energy
-52.7431
eV
Raw total energy
-52.7431
eV

Electronic Structure

Indirect band gap
0.0150
eV
Direct band gap
0.0893
eV
DOS at Fermi level
2.9831
Total magnetisation
1.9685
μB

Additional Information

Prototype ID

ABC2D8_1157_spg2

Decomposition

Ba(MnH4)2 Ge

Computed at

2024-02-08 10:59:59

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: agm007474558).

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 agm007474558
data_agm007474558
_cell_length_a     4.40512
_cell_length_b     4.40512
_cell_length_c     6.83934
_cell_angle_alpha  68.43924
_cell_angle_beta   68.43924
_cell_angle_gamma  73.74301
_cell_volume       113.17232
_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 0.48389 0.51611 0.00000 1.00000
  Mn1 Mn 0.25592 0.28140 0.58848 1.00000
  Mn2 Mn 0.71860 0.74408 0.41152 1.00000
  Ge1 Ge 0.84442 0.15558 0.50000 1.00000
  H1 H 0.99287 0.97625 0.24865 1.00000
  H2 H 0.93903 0.60348 0.60428 1.00000
  H3 H 0.02375 0.00713 0.75135 1.00000
  H4 H 0.39652 0.06097 0.39572 1.00000
  H5 H 0.24943 0.19573 0.83911 1.00000
  H6 H 0.41729 0.62623 0.37199 1.00000
  H7 H 0.37377 0.58271 0.62801 1.00000
  H8 H 0.80427 0.75057 0.16089 1.00000
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