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LaMn2GeH8

Alexandria ALEX

Alex-ID: agm007452722 · Space group: C2 (#5)

Basic Information

Formula
LaMn2GeH8
Alex-ID
agm007452722
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
101.06
ų
Cell a
4.3629
Å
Cell b
4.3629
Å
Cell c
6.1500
Å
α angle
69.87
°
β angle
69.87
°
γ angle
72.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMn2GeH8
La
1.00 · 8.3%
Mn
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.2033
eV/atom
Corrected total energy
-56.2415
eV
Raw total energy
-56.2415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0585
eV
DOS at Fermi level
4.0195
Total magnetisation
-0.8351
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

La(MnH4)2 Ge

Computed at

2024-02-08 17:23:46

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: agm007452722).

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 agm007452722
data_agm007452722
_cell_length_a     4.36294
_cell_length_b     4.36294
_cell_length_c     6.14997
_cell_angle_alpha  69.86568
_cell_angle_beta   69.86568
_cell_angle_gamma  72.73034
_cell_volume       101.06025
_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 0.45366 0.54634 0.00000 1.00000
  Mn1 Mn 0.25567 0.28924 0.60088 1.00000
  Mn2 Mn 0.71076 0.74433 0.39912 1.00000
  Ge1 Ge 0.84687 0.15313 0.50000 1.00000
  H1 H 0.96717 0.97986 0.21587 1.00000
  H2 H 0.92091 0.59929 0.63271 1.00000
  H3 H 0.02014 0.03283 0.78413 1.00000
  H4 H 0.40071 0.07909 0.36729 1.00000
  H5 H 0.33233 0.15637 0.85948 1.00000
  H6 H 0.38787 0.64201 0.36631 1.00000
  H7 H 0.35799 0.61213 0.63369 1.00000
  H8 H 0.84363 0.66767 0.14052 1.00000
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