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Ca2MgGa2(GeO4)3

Alexandria ALEX

Alex-ID: agm010721412 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2MgGa2(GeO4)3
Alex-ID
agm010721412
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.37
ų
Cell a
5.5143
Å
Cell b
6.7722
Å
Cell c
6.8085
Å
α angle
82.63
°
β angle
78.35
°
γ angle
79.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgGa2(GeO4)3
Ca
2.00 · 10.0%
Mg
1.00 · 5.0%
Ga
2.00 · 10.0%
Ge
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-2.5849
eV/atom
Corrected total energy
-136.7062
eV
Raw total energy
-128.2787
eV

Electronic Structure

Indirect band gap
2.7833
eV
Direct band gap
2.9137
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D3E12_24_spg1

Decomposition

MgGeO3 Ga2O3 Ca3Ga2(GeO4)3

Computed at

2024-04-08 03:19:44

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: agm010721412).

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 agm010721412
data_agm010721412
_cell_length_a     5.51435
_cell_length_b     6.77224
_cell_length_c     6.80849
_cell_angle_alpha  82.62649
_cell_angle_beta   78.34757
_cell_angle_gamma  78.99900
_cell_volume       243.37473
_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 0.74851 0.69598 0.31217 1.00000
  Ca2 Ca 0.24204 0.31523 0.69259 1.00000
  Mg1 Mg 0.25729 0.90997 0.09135 1.00000
  Ga1 Ga 0.71788 0.61448 0.81740 1.00000
  Ga2 Ga 0.75383 0.08706 0.90633 1.00000
  Ge1 Ge 0.77638 0.18559 0.38409 1.00000
  Ge2 Ge 0.27967 0.38315 0.18438 1.00000
  Ge3 Ge 0.22003 0.80885 0.61443 1.00000
  O1 O 0.46629 0.60641 0.67182 1.00000
  O2 O 0.02151 0.32613 0.38734 1.00000
  O3 O 0.52115 0.38677 0.32855 1.00000
  O4 O 0.98093 0.66947 0.60008 1.00000
  O5 O 0.63830 0.81958 0.98485 1.00000
  O6 O 0.87013 0.01664 0.19860 1.00000
  O7 O 0.37656 0.19896 0.01226 1.00000
  O8 O 0.12114 0.98249 0.80237 1.00000
  O9 O 0.84412 0.35167 0.89897 1.00000
  O10 O 0.65618 0.10529 0.63281 1.00000
  O11 O 0.16358 0.62819 0.10483 1.00000
  O12 O 0.34449 0.90810 0.37476 1.00000
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