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LaSmGe3

Alexandria ALEX

Alex-ID: agm002279092 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
LaSmGe3
Alex-ID
agm002279092
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
254.41
ų
Cell a
6.4712
Å
Cell b
6.7378
Å
Cell c
6.7378
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmGe3
Ge
6.00 · 60.0%
Sm
2.00 · 20.0%
La
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
-0.6093
eV/atom
Corrected total energy
-53.0994
eV
Raw total energy
-53.0994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.3232
Total magnetisation
0.6063
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Sm3Ge5 La3Ge5 SmGe

Computed at

2019-01-08 03:03:21

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: agm002279092).

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 agm002279092
data_agm002279092
_cell_length_a     6.47124
_cell_length_b     6.73782
_cell_length_c     6.73782
_cell_angle_alpha  120.00331
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.41470
_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
  Ge1 Ge 0.75000 0.79129 0.58252 1.00000
  Ge2 Ge 0.25000 0.20872 0.79128 1.00000
  Ge3 Ge 0.75000 0.79128 0.20872 1.00000
  Ge4 Ge 0.25000 0.20871 0.41748 1.00000
  Ge5 Ge 0.25000 0.58252 0.79129 1.00000
  Ge6 Ge 0.75000 0.41748 0.20871 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  La1 La 0.75000 0.33334 0.66666 1.00000
  La2 La 0.25000 0.66666 0.33334 1.00000
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