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K2MgAlGe2

Alexandria ALEX

Alex-ID: agm004754792 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
K2MgAlGe2
Alex-ID
agm004754792
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
331.37
ų
Cell a
6.3258
Å
Cell b
6.3089
Å
Cell c
9.4285
Å
α angle
109.55
°
β angle
109.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgAlGe2
K
4.00 · 33.3%
Mg
2.00 · 16.7%
Al
2.00 · 16.7%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-35.8648
eV
Raw total energy
-35.8648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
8.3492
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

KAlGe Mg2Ge K KGe

Computed at

2022-07-11 09:20:09.018089

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: agm004754792).

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 agm004754792
data_agm004754792
_cell_length_a     6.32582
_cell_length_b     6.30893
_cell_length_c     9.42845
_cell_angle_alpha  109.54633
_cell_angle_beta   109.60080
_cell_angle_gamma  90.00000
_cell_volume       331.36904
_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
  K1 K 0.41812 0.17487 0.34975 1.00000
  K2 K 0.58188 0.82513 0.65025 1.00000
  K3 K 0.06837 0.32513 0.65025 1.00000
  K4 K 0.93163 0.67487 0.34975 1.00000
  Mg1 Mg 0.00000 0.75000 0.00000 1.00000
  Mg2 Mg 0.00000 0.25000 0.00000 1.00000
  Al1 Al 0.50000 0.75000 0.00000 1.00000
  Al2 Al 0.50000 0.25000 0.00000 1.00000
  Ge1 Ge 0.82398 0.09387 0.18775 1.00000
  Ge2 Ge 0.36377 0.59387 0.18775 1.00000
  Ge3 Ge 0.63623 0.40613 0.81225 1.00000
  Ge4 Ge 0.17602 0.90613 0.81225 1.00000
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