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Ba2CdFe2(GeO4)3

Alexandria ALEX

Alex-ID: agm010854643 · Space group: P1 (#1)

Basic Information

Formula
Ba2CdFe2(GeO4)3
Alex-ID
agm010854643
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
289.28
ų
Cell a
5.7646
Å
Cell b
7.2022
Å
Cell c
7.2530
Å
α angle
85.48
°
β angle
79.08
°
γ angle
78.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdFe2(GeO4)3
Ba
2.00 · 10.0%
Cd
1.00 · 5.0%
Fe
2.00 · 10.0%
Ge
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-2.2538
eV/atom
Corrected total energy
-140.1214
eV
Raw total energy
-126.2279
eV

Electronic Structure

Indirect band gap
2.2157
eV
Direct band gap
2.2929
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9774
μB

Additional Information

Prototype ID

AB2C2D3E12_24_spg1

Decomposition

Ba3Fe2(Ge2O7)2 BaGeO3 Cd3Fe2(GeO4)3 Cd(FeO2)2

Computed at

2024-04-08 01:05:41

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: agm010854643).

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 agm010854643
data_agm010854643
_cell_length_a     5.76464
_cell_length_b     7.20222
_cell_length_c     7.25302
_cell_angle_alpha  85.47762
_cell_angle_beta   79.07903
_cell_angle_gamma  78.29740
_cell_volume       289.27662
_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 0.25374 0.68527 0.30212 1.00000
  Ba2 Ba 0.75437 0.30379 0.68413 1.00000
  Cd1 Cd 0.74379 0.90578 0.10005 1.00000
  Fe1 Fe 0.30691 0.18200 0.38081 1.00000
  Fe2 Fe 0.24668 0.09502 0.90696 1.00000
  Ge1 Ge 0.19882 0.62364 0.81128 1.00000
  Ge2 Ge 0.68864 0.81165 0.63484 1.00000
  Ge3 Ge 0.81146 0.37269 0.18834 1.00000
  O1 O 0.54893 0.33390 0.35598 1.00000
  O2 O 0.96700 0.64044 0.66892 1.00000
  O3 O 0.46826 0.66229 0.63565 1.00000
  O4 O 0.02622 0.37441 0.33670 1.00000
  O5 O 0.34547 0.03367 0.16998 1.00000
  O6 O 0.14473 0.81419 0.96039 1.00000
  O7 O 0.60417 0.97407 0.81497 1.00000
  O8 O 0.89976 0.18729 0.02509 1.00000
  O9 O 0.21103 0.11038 0.63753 1.00000
  O10 O 0.28737 0.38960 0.89346 1.00000
  O11 O 0.77381 0.90594 0.41151 1.00000
  O12 O 0.71883 0.59398 0.08129 1.00000
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