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Ac2Tb2Ge2O

Alexandria ALEX

Alex-ID: agm024674541 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Tb2Ge2O
Alex-ID
agm024674541
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.83
ų
Cell a
4.6476
Å
Cell b
4.6476
Å
Cell c
9.1205
Å
α angle
75.27
°
β angle
104.73
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb2Ge2O
Ac
2.00 · 28.6%
Tb
2.00 · 28.6%
Ge
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4756
eV/atom
Corrected total energy
-42.0040
eV
Raw total energy
-41.3017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.9065
Total magnetisation
1.1921
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ac2Tb2Ge2O

Computed at

2025-04-18 20:24:34

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: agm024674541).

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 agm024674541
data_agm024674541
_cell_length_a     4.64763
_cell_length_b     4.64763
_cell_length_c     9.12047
_cell_angle_alpha  75.27102
_cell_angle_beta   104.72898
_cell_angle_gamma  89.99251
_cell_volume       183.82915
_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 0.17675 0.82325 0.85408 1.00000
  Ac2 Ac 0.82325 0.17675 0.14592 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.37614 0.62386 0.25139 1.00000
  Ge2 Ge 0.62386 0.37614 0.74861 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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