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GdMn2Ge2C

Alexandria ALEX

Alex-ID: agm096792136 · Space group: P4/mmm (#123)

Basic Information

Formula
GdMn2Ge2C
Alex-ID
agm096792136
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
84.64
ų
Cell a
3.9323
Å
Cell b
3.9323
Å
Cell c
5.4741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdMn2Ge2C
Gd
1.00 · 16.7%
Mn
2.00 · 33.3%
Ge
2.00 · 33.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.3601
eV/atom
Corrected total energy
-53.0393
eV
Raw total energy
-53.0393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.2625
Total magnetisation
8.2167
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

Gd(MnGe)2 C

Computed at

2025-04-14 23:50:55

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: agm096792136).

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 agm096792136
data_agm096792136
_cell_length_a     3.93226
_cell_length_b     3.93226
_cell_length_c     5.47411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       84.64453
_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
  Gd1 Gd 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.27353 1.00000
  Ge2 Ge 0.00000 0.00000 0.72647 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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