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Ca4Al2ZnGe3O14

Alexandria ALEX

Alex-ID: agm010844221 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca4Al2ZnGe3O14
Alex-ID
agm010844221
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
330.86
ų
Cell a
5.2016
Å
Cell b
7.9467
Å
Cell c
8.0056
Å
α angle
90.18
°
β angle
90.83
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Al2ZnGe3O14
Ca
4.00 · 16.7%
Al
2.00 · 8.3%
Zn
1.00 · 4.2%
Ge
3.00 · 12.5%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-2.8659
eV/atom
Corrected total energy
-168.8257
eV
Raw total energy
-158.9936
eV

Electronic Structure

Indirect band gap
3.2774
eV
Direct band gap
3.3565
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4E14_7_spg1

Decomposition

Ca3Al2(GeO4)3 Al2ZnO4 Ca2GeO4 ZnO

Computed at

2024-05-04 20:50:56.913863

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: agm010844221).

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 agm010844221
data_agm010844221
_cell_length_a     5.20158
_cell_length_b     7.94674
_cell_length_c     8.00561
_cell_angle_alpha  90.18049
_cell_angle_beta   90.82688
_cell_angle_gamma  90.70755
_cell_volume       330.85531
_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
  Ca1 Ca 0.52128 0.84265 0.30511 1.00000
  Ca2 Ca 0.50102 0.35466 0.16495 1.00000
  Ca3 Ca 0.49954 0.15389 0.68007 1.00000
  Ca4 Ca 0.47923 0.68366 0.86425 1.00000
  Al1 Al 0.99592 0.00501 0.00363 1.00000
  Al2 Al 0.95653 0.64871 0.13358 1.00000
  Zn1 Zn 0.98823 0.49749 0.49197 1.00000
  Ge1 Ge 0.05357 0.13885 0.35269 1.00000
  Ge2 Ge 0.95967 0.35410 0.85598 1.00000
  Ge3 Ge 0.03162 0.85706 0.65236 1.00000
  O1 O 0.19297 0.98161 0.49296 1.00000
  O2 O 0.80986 0.51006 0.98121 1.00000
  O3 O 0.29045 0.65246 0.12909 1.00000
  O4 O 0.72134 0.12983 0.33970 1.00000
  O5 O 0.29358 0.34997 0.87517 1.00000
  O6 O 0.69989 0.87540 0.65308 1.00000
  O7 O 0.78820 0.59901 0.31664 1.00000
  O8 O 0.21208 0.07120 0.16589 1.00000
  O9 O 0.81312 0.35549 0.65705 1.00000
  O10 O 0.19618 0.94698 0.83295 1.00000
  O11 O 0.17281 0.65894 0.64229 1.00000
  O12 O 0.79557 0.17175 0.94037 1.00000
  O13 O 0.22719 0.32423 0.40203 1.00000
  O14 O 0.80014 0.83698 0.06695 1.00000
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