Navigation

HEAS Data Platform · Materials Science Database

BaSm2(ZnGe)2

Alexandria ALEX

Alex-ID: agm004546352 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaSm2(ZnGe)2
Alex-ID
agm004546352
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.70
ų
Cell a
4.2816
Å
Cell b
4.2816
Å
Cell c
12.3250
Å
α angle
80.00
°
β angle
80.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSm2(ZnGe)2
Ba
1.00 · 14.3%
Sm
2.00 · 28.6%
Zn
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-0.3862
eV/atom
Corrected total energy
-25.8642
eV
Raw total energy
-25.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.2609
Total magnetisation
1.0110
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

SmZn2 Sm4Ge3 Ba2Ge SmZnGe

Computed at

2022-06-23 04:15:54.549463

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: agm004546352).

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 agm004546352
data_agm004546352
_cell_length_a     4.28162
_cell_length_b     4.28162
_cell_length_c     12.32502
_cell_angle_alpha  79.99721
_cell_angle_beta   79.99721
_cell_angle_gamma  60.00000
_cell_volume       191.69806
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.12563 0.12563 0.62311 1.00000
  Sm2 Sm 0.87437 0.87437 0.37689 1.00000
  Zn1 Zn 0.59293 0.59293 0.22122 1.00000
  Zn2 Zn 0.40707 0.40707 0.77878 1.00000
  Ge1 Ge 0.73706 0.73706 0.78882 1.00000
  Ge2 Ge 0.26294 0.26294 0.21118 1.00000
Get direct link