Navigation

HEAS Data Platform · Materials Science Database

Sm(VGe)6

Alexandria ALEX

Alex-ID: agm024071333 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Sm(VGe)6
Alex-ID
agm024071333
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.11
ų
Cell a
6.7660
Å
Cell b
6.7660
Å
Cell c
6.7660
Å
α angle
134.17
°
β angle
102.27
°
γ angle
95.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(VGe)6
Sm
1.00 · 7.7%
V
6.00 · 46.2%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.4186
eV/atom
Corrected total energy
-92.5817
eV
Raw total energy
-92.5817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_49_spg71

Decomposition

V11Ge8 Sm3Ge5 V5Ge3

Computed at

2024-09-25 06:19:39.564913

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: agm024071333).

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 agm024071333
data_agm024071333
_cell_length_a     6.76601
_cell_length_b     6.76601
_cell_length_c     6.76601
_cell_angle_alpha  134.16843
_cell_angle_beta   102.26856
_cell_angle_gamma  95.20594
_cell_volume       204.11289
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.00000 1.00000
  V4 V 0.50000 0.50000 0.50000 1.00000
  V5 V 0.25345 0.50000 0.75345 1.00000
  V6 V 0.74655 0.50000 0.24655 1.00000
  Ge1 Ge 0.66475 0.66475 0.00000 1.00000
  Ge2 Ge 0.33525 0.33525 0.00000 1.00000
  Ge3 Ge 0.65521 0.00000 0.65521 1.00000
  Ge4 Ge 0.34479 0.00000 0.34479 1.00000
  Ge5 Ge 0.16708 0.66708 0.50000 1.00000
  Ge6 Ge 0.83292 0.33292 0.50000 1.00000
Get direct link