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LaHfGe

Alexandria ALEX

Alex-ID: agm005688501 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaHfGe
Alex-ID
agm005688501
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.54
ų
Cell a
4.2750
Å
Cell b
4.2750
Å
Cell c
8.8254
Å
α angle
104.02
°
β angle
104.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHfGe
La
2.00 · 33.3%
Hf
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.6001
eV/atom
Corrected total energy
-42.5972
eV
Raw total energy
-42.5972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4230
Total magnetisation
1.1034
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Hf2Ge La4Ge3 La

Computed at

2023-06-17 11:31:05.929607

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: agm005688501).

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 agm005688501
data_agm005688501
_cell_length_a     4.27504
_cell_length_b     4.27504
_cell_length_c     8.82536
_cell_angle_alpha  104.01653
_cell_angle_beta   104.01657
_cell_angle_gamma  89.99999
_cell_volume       151.53558
_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 0.67707 0.67707 0.35413 1.00000
  La2 La 0.32293 0.32293 0.64587 1.00000
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.11735 0.11735 0.23470 1.00000
  Ge2 Ge 0.88265 0.88265 0.76530 1.00000
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