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Ac2TlGeO5

Alexandria ALEX

Alex-ID: agm005144582 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ac2TlGeO5
Alex-ID
agm005144582
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
314.40
ų
Cell a
5.8851
Å
Cell b
7.3092
Å
Cell c
7.3092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TlGeO5
Ac
4.00 · 22.2%
Tl
2.00 · 11.1%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3458
eV/atom
Formation energy
-2.5296
eV/atom
Corrected total energy
-125.5157
eV
Raw total energy
-118.4928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7222
Total magnetisation
2.0261
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Ac2Ge2O7 Ac2O3 Tl

Computed at

2023-01-17 11:51:00.596504

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: agm005144582).

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 agm005144582
data_agm005144582
_cell_length_a     5.88507
_cell_length_b     7.30915
_cell_length_c     7.30915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.40244
_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
  Ac1 Ac 0.50000 0.68328 0.18328 1.00000
  Ac2 Ac 0.50000 0.18328 0.31672 1.00000
  Ac3 Ac 0.50000 0.81672 0.68328 1.00000
  Ac4 Ac 0.50000 0.31672 0.81672 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24080 0.12509 0.62509 1.00000
  O4 O 0.24080 0.87491 0.37491 1.00000
  O5 O 0.24080 0.37491 0.12509 1.00000
  O6 O 0.24080 0.62509 0.87491 1.00000
  O7 O 0.75920 0.12509 0.62509 1.00000
  O8 O 0.75920 0.62509 0.87491 1.00000
  O9 O 0.75920 0.87491 0.37491 1.00000
  O10 O 0.75920 0.37491 0.12509 1.00000
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