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Ca2MnAl2(GeO4)3

Alexandria ALEX

Alex-ID: agm010875124 · Space group: P1 (#1)

Basic Information

Formula
Ca2MnAl2(GeO4)3
Alex-ID
agm010875124
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.55
ų
Cell a
5.5103
Å
Cell b
6.7345
Å
Cell c
6.7757
Å
α angle
83.10
°
β angle
78.17
°
γ angle
78.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MnAl2(GeO4)3
Ca
2.00 · 10.0%
Mn
1.00 · 5.0%
Al
2.00 · 10.0%
Ge
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-2.7529
eV/atom
Corrected total energy
-149.0741
eV
Raw total energy
-138.9658
eV

Electronic Structure

Indirect band gap
1.8723
eV
Direct band gap
1.9604
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_24_spg1

Decomposition

Mn3Al2(GeO4)3 Ca3Al2(GeO4)3

Computed at

2024-04-07 19:28:12

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: agm010875124).

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 agm010875124
data_agm010875124
_cell_length_a     5.51029
_cell_length_b     6.73451
_cell_length_c     6.77568
_cell_angle_alpha  83.10481
_cell_angle_beta   78.17408
_cell_angle_gamma  78.76955
_cell_volume       240.54774
_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 0.74829 0.69723 0.30583 1.00000
  Ca2 Ca 0.23869 0.31778 0.69922 1.00000
  Mn1 Mn 0.26248 0.90291 0.08542 1.00000
  Al1 Al 0.72629 0.61307 0.81079 1.00000
  Al2 Al 0.75317 0.09108 0.90521 1.00000
  Ge1 Ge 0.77243 0.18605 0.38943 1.00000
  Ge2 Ge 0.28446 0.37672 0.18763 1.00000
  Ge3 Ge 0.21876 0.80845 0.61954 1.00000
  O1 O 0.47309 0.61689 0.68123 1.00000
  O2 O 0.02422 0.32061 0.38868 1.00000
  O3 O 0.51591 0.39139 0.33765 1.00000
  O4 O 0.98478 0.66218 0.60825 1.00000
  O5 O 0.66166 0.81563 0.96973 1.00000
  O6 O 0.85071 0.02507 0.19289 1.00000
  O7 O 0.39625 0.19577 0.00949 1.00000
  O8 O 0.10221 0.99242 0.79945 1.00000
  O9 O 0.82656 0.35593 0.89083 1.00000
  O10 O 0.65859 0.10657 0.63987 1.00000
  O11 O 0.15692 0.61657 0.09900 1.00000
  O12 O 0.34453 0.90767 0.37983 1.00000
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