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HEAS Data Platform · Materials Science Database

CaAcGeO5

Alexandria ALEX

Alex-ID: agm005063641 · Space group: C2/c (#15)

Basic Information

Formula
CaAcGeO5
Alex-ID
agm005063641
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.06
ų
Cell a
5.9552
Å
Cell b
5.9552
Å
Cell c
8.6077
Å
α angle
98.73
°
β angle
98.73
°
γ angle
109.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAcGeO5
Ca
2.00 · 12.5%
Ac
2.00 · 12.5%
Ge
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
-2.7843
eV/atom
Corrected total energy
-115.5859
eV
Raw total energy
-108.5630
eV

Electronic Structure

Indirect band gap
0.2457
eV
Direct band gap
0.3837
eV
DOS at Fermi level
0.4313
Total magnetisation
2.0756
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

AcO2 Ac2Ge2O7 AcO3 Ca2GeO4

Computed at

2022-07-12 23:25:22.205680

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: agm005063641).

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 agm005063641
data_agm005063641
_cell_length_a     5.95522
_cell_length_b     5.95522
_cell_length_c     8.60769
_cell_angle_alpha  98.73168
_cell_angle_beta   98.73168
_cell_angle_gamma  109.78414
_cell_volume       277.06217
_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 0.36774 0.63226 0.25000 1.00000
  Ca2 Ca 0.63226 0.36774 0.75000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.68620 0.31380 0.25000 1.00000
  Ge2 Ge 0.31380 0.68620 0.75000 1.00000
  O1 O 0.13539 0.86461 0.25000 1.00000
  O2 O 0.86461 0.13539 0.75000 1.00000
  O3 O 0.96056 0.35559 0.17777 1.00000
  O4 O 0.03944 0.64441 0.82223 1.00000
  O5 O 0.64441 0.03944 0.32223 1.00000
  O6 O 0.35559 0.96056 0.67777 1.00000
  O7 O 0.71133 0.56755 0.40016 1.00000
  O8 O 0.28867 0.43245 0.59984 1.00000
  O9 O 0.43245 0.28867 0.09984 1.00000
  O10 O 0.56755 0.71133 0.90016 1.00000
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