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Tb2Be2Co(GeO5)2

Alexandria ALEX

Alex-ID: agm010685265 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb2Be2Co(GeO5)2
Alex-ID
agm010685265
Elements
5
Sites
34
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
378.35
ų
Cell a
4.8489
Å
Cell b
7.6244
Å
Cell c
10.2340
Å
α angle
90.00
°
β angle
90.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Be2Co(GeO5)2
Tb
4.00 · 11.8%
Be
4.00 · 11.8%
Co
2.00 · 5.9%
Ge
4.00 · 11.8%
O
20.00 · 58.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8803
eV/atom
Corrected total energy
-263.2112
eV
Raw total energy
-245.4174
eV

Electronic Structure

Indirect band gap
2.8172
eV
Direct band gap
2.8766
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0475
μB

Additional Information

Prototype ID

AB2C2D2E10_4_spg14

Decomposition

Co2GeO4 Tb2Be2GeO7 Tb2Ge2O7 BeO

Computed at

2024-12-20 21:21:15

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: agm010685265).

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 agm010685265
data_agm010685265
_cell_length_a     4.84894
_cell_length_b     7.62438
_cell_length_c     10.23398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.19847
_cell_angle_gamma  90.00000
_cell_volume       378.35035
_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
  Tb1 Tb 0.99651 0.61086 0.67609 1.00000
  Tb2 Tb 0.00349 0.11086 0.82391 1.00000
  Tb3 Tb 0.00349 0.38914 0.32391 1.00000
  Tb4 Tb 0.99651 0.88914 0.17609 1.00000
  Be1 Be 0.45246 0.08201 0.33770 1.00000
  Be2 Be 0.54754 0.91799 0.66230 1.00000
  Be3 Be 0.45246 0.41799 0.83770 1.00000
  Be4 Be 0.54754 0.58201 0.16230 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.49075 0.78730 0.92343 1.00000
  Ge2 Ge 0.50925 0.28730 0.57657 1.00000
  Ge3 Ge 0.50925 0.21270 0.07658 1.00000
  Ge4 Ge 0.49075 0.71270 0.42342 1.00000
  O1 O 0.29352 0.60814 0.85904 1.00000
  O2 O 0.70648 0.10814 0.64096 1.00000
  O3 O 0.70648 0.39186 0.14096 1.00000
  O4 O 0.29352 0.89186 0.35904 1.00000
  O5 O 0.71359 0.84650 0.79480 1.00000
  O6 O 0.28641 0.34650 0.70520 1.00000
  O7 O 0.21940 0.58301 0.16750 1.00000
  O8 O 0.21940 0.91699 0.66750 1.00000
  O9 O 0.78060 0.08301 0.33250 1.00000
  O10 O 0.78060 0.41699 0.83250 1.00000
  O11 O 0.23744 0.56856 0.47876 1.00000
  O12 O 0.76256 0.06856 0.02124 1.00000
  O13 O 0.76256 0.43144 0.52124 1.00000
  O14 O 0.23744 0.93144 0.97876 1.00000
  O15 O 0.70257 0.70339 0.05025 1.00000
  O16 O 0.29743 0.20339 0.44975 1.00000
  O17 O 0.29743 0.29661 0.94975 1.00000
  O18 O 0.70257 0.79661 0.55025 1.00000
  O19 O 0.71359 0.65350 0.29480 1.00000
  O20 O 0.28641 0.15350 0.20520 1.00000
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