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BaCaZnGe2O7

Alexandria ALEX

Alex-ID: agm010905167 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
BaCaZnGe2O7
Alex-ID
agm010905167
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
373.51
ų
Cell a
8.3732
Å
Cell b
5.4278
Å
Cell c
8.2207
Å
α angle
88.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaZnGe2O7
Ba
2.00 · 8.3%
Ca
2.00 · 8.3%
Zn
2.00 · 8.3%
Ge
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.5762
eV/atom
Corrected total energy
-160.1187
eV
Raw total energy
-150.2866
eV

Electronic Structure

Indirect band gap
3.1495
eV
Direct band gap
3.1527
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD2E7_107_spg4

Decomposition

Ba2ZnGe2O7 CaGeO3 Zn2GeO4 Ca2GeO4

Computed at

2024-04-10 08:42:02.111174

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: agm010905167).

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 agm010905167
data_agm010905167
_cell_length_a     8.37325
_cell_length_b     5.42781
_cell_length_c     8.22069
_cell_angle_alpha  88.60775
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.50639
_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 0.82922 0.50947 0.40263 1.00000
  Ba2 Ba 0.32922 0.49053 0.59737 1.00000
  Ca1 Ca 0.19873 0.49640 0.09910 1.00000
  Ca2 Ca 0.69873 0.50360 0.90090 1.00000
  Zn1 Zn 0.50682 0.01585 0.25202 1.00000
  Zn2 Zn 0.00682 0.98415 0.74798 1.00000
  Ge1 Ge 0.35441 0.94603 0.91436 1.00000
  Ge2 Ge 0.85441 0.05397 0.08564 1.00000
  Ge3 Ge 0.64272 0.96089 0.63229 1.00000
  Ge4 Ge 0.14272 0.03911 0.36771 1.00000
  O1 O 0.01066 0.18132 0.21558 1.00000
  O2 O 0.51066 0.81868 0.78442 1.00000
  O3 O 0.40472 0.78870 0.09832 1.00000
  O4 O 0.90472 0.21130 0.90168 1.00000
  O5 O 0.57523 0.82762 0.44917 1.00000
  O6 O 0.07523 0.17238 0.55083 1.00000
  O7 O 0.31697 0.21368 0.31612 1.00000
  O8 O 0.81697 0.78632 0.68388 1.00000
  O9 O 0.68121 0.21644 0.15238 1.00000
  O10 O 0.18121 0.78356 0.84762 1.00000
  O11 O 0.34297 0.26511 0.90670 1.00000
  O12 O 0.84297 0.73489 0.09330 1.00000
  O13 O 0.63635 0.28088 0.63798 1.00000
  O14 O 0.13635 0.71912 0.36202 1.00000
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