Navigation

HEAS Data Platform · Materials Science Database

BaNaSmZn(GeO3)4

Alexandria ALEX

Alex-ID: agm010444499 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
BaNaSmZn(GeO3)4
Alex-ID
agm010444499
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
286.98
ų
Cell a
7.2571
Å
Cell b
7.2571
Å
Cell c
5.6345
Å
α angle
79.68
°
β angle
79.68
°
γ angle
85.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaSmZn(GeO3)4
Ba
1.00 · 5.0%
Na
1.00 · 5.0%
Sm
1.00 · 5.0%
Zn
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-2.4557
eV/atom
Corrected total energy
-136.3249
eV
Raw total energy
-127.8974
eV

Electronic Structure

Indirect band gap
2.7041
eV
Direct band gap
2.7414
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1172
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

BaNaSm(GeO3)3 Na4Ge9O20 BaGe4O9 Zn2GeO4 Sm2Ge2O7

Computed at

2024-04-08 07:20:41

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: agm010444499).

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 agm010444499
data_agm010444499
_cell_length_a     7.25708
_cell_length_b     7.25708
_cell_length_c     5.63450
_cell_angle_alpha  79.68105
_cell_angle_beta   79.68105
_cell_angle_gamma  85.89097
_cell_volume       286.98013
_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 0.68783 0.31217 0.50000 1.00000
  Na1 Na 0.32501 0.67499 0.00000 1.00000
  Sm1 Sm 0.10722 0.89278 0.50000 1.00000
  Zn1 Zn 0.89825 0.10175 0.00000 1.00000
  Ge1 Ge 0.80676 0.62616 0.96475 1.00000
  Ge2 Ge 0.37384 0.19324 0.03525 1.00000
  Ge3 Ge 0.18740 0.37007 0.54616 1.00000
  Ge4 Ge 0.62993 0.81260 0.45384 1.00000
  O1 O 0.67482 0.63734 0.71613 1.00000
  O2 O 0.36266 0.32518 0.28387 1.00000
  O3 O 0.33089 0.37726 0.77637 1.00000
  O4 O 0.62274 0.66911 0.22363 1.00000
  O5 O 0.88534 0.39466 0.04247 1.00000
  O6 O 0.60534 0.11466 0.95753 1.00000
  O7 O 0.10122 0.59333 0.44694 1.00000
  O8 O 0.40667 0.89878 0.55306 1.00000
  O9 O 0.96331 0.80805 0.90403 1.00000
  O10 O 0.19195 0.03669 0.09597 1.00000
  O11 O 0.02752 0.18855 0.63277 1.00000
  O12 O 0.81145 0.97248 0.36723 1.00000
Get direct link