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Sc2Mn2Ge2H

Alexandria ALEX

Alex-ID: agm004539773 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sc2Mn2Ge2H
Alex-ID
agm004539773
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.38
ų
Cell a
3.8062
Å
Cell b
3.8062
Å
Cell c
7.3687
Å
α angle
104.97
°
β angle
104.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn2Ge2H
Sc
2.00 · 28.6%
Mn
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5712
eV/atom
Corrected total energy
-47.4754
eV
Raw total energy
-47.4754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.9965
Total magnetisation
3.1736
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Sc2Mn2Ge2H

Computed at

2022-06-22 04:06:02.407159

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: agm004539773).

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 agm004539773
data_agm004539773
_cell_length_a     3.80625
_cell_length_b     3.80625
_cell_length_c     7.36866
_cell_angle_alpha  104.96760
_cell_angle_beta   104.96760
_cell_angle_gamma  90.00000
_cell_volume       99.37777
_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
  Sc1 Sc 0.16775 0.16775 0.33551 1.00000
  Sc2 Sc 0.83225 0.83225 0.66449 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.37754 0.37754 0.75509 1.00000
  Ge2 Ge 0.62246 0.62246 0.24491 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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