Navigation

HEAS Data Platform · Materials Science Database

BaNaPrFe(GeO3)4

Alexandria ALEX

Alex-ID: agm010494086 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
BaNaPrFe(GeO3)4
Alex-ID
agm010494086
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
293.33
ų
Cell a
7.3207
Å
Cell b
7.3207
Å
Cell c
5.6360
Å
α angle
80.31
°
β angle
80.31
°
γ angle
86.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaPrFe(GeO3)4
Ba
1.00 · 5.0%
Na
1.00 · 5.0%
Pr
1.00 · 5.0%
Fe
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-2.4504
eV/atom
Corrected total energy
-143.4641
eV
Raw total energy
-132.3036
eV

Electronic Structure

Indirect band gap
2.1464
eV
Direct band gap
2.2304
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

BaNaPr(GeO3)3 Na4Ge9O20 BaGe4O9 Pr2Ge2O7 Fe2GeO4

Computed at

2024-04-23 00:56:07.197088

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: agm010494086).

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 agm010494086
data_agm010494086
_cell_length_a     7.32070
_cell_length_b     7.32070
_cell_length_c     5.63604
_cell_angle_alpha  80.31195
_cell_angle_beta   80.31195
_cell_angle_gamma  86.47533
_cell_volume       293.32513
_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 0.68749 0.31251 0.00000 1.00000
  Na1 Na 0.32928 0.67072 0.50000 1.00000
  Pr1 Pr 0.10637 0.89363 0.00000 1.00000
  Fe1 Fe 0.89516 0.10484 0.50000 1.00000
  Ge1 Ge 0.80551 0.62648 0.46994 1.00000
  Ge2 Ge 0.37352 0.19449 0.53006 1.00000
  Ge3 Ge 0.19027 0.37073 0.04125 1.00000
  Ge4 Ge 0.62927 0.80973 0.95875 1.00000
  O1 O 0.68158 0.63532 0.21330 1.00000
  O2 O 0.36468 0.31842 0.78670 1.00000
  O3 O 0.33137 0.37881 0.27587 1.00000
  O4 O 0.62119 0.66863 0.72413 1.00000
  O5 O 0.87901 0.39661 0.54482 1.00000
  O6 O 0.60339 0.12099 0.45518 1.00000
  O7 O 0.10952 0.59104 0.93705 1.00000
  O8 O 0.40896 0.89048 0.06295 1.00000
  O9 O 0.95994 0.80804 0.41279 1.00000
  O10 O 0.19196 0.04006 0.58721 1.00000
  O11 O 0.02727 0.19571 0.12917 1.00000
  O12 O 0.80429 0.97273 0.87083 1.00000
Get direct link