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Dy2Be2Co(GeO5)2

Alexandria ALEX

Alex-ID: agm010684495 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy2Be2Co(GeO5)2
Alex-ID
agm010684495
Elements
5
Sites
34
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
375.65
ų
Cell a
4.8396
Å
Cell b
7.6029
Å
Cell c
10.2094
Å
α angle
90.00
°
β angle
90.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Be2Co(GeO5)2
Dy
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
-2.8813
eV/atom
Corrected total energy
-263.1144
eV
Raw total energy
-245.3206
eV

Electronic Structure

Indirect band gap
2.8605
eV
Direct band gap
2.8990
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9846
μB

Additional Information

Prototype ID

AB2C2D2E10_4_spg14

Decomposition

Dy2Be2GeO7 Co2GeO4 Dy2Ge2O7 BeO

Computed at

2024-12-20 21:20:30

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: agm010684495).

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 agm010684495
data_agm010684495
_cell_length_a     4.83960
_cell_length_b     7.60290
_cell_length_c     10.20939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.33610
_cell_angle_gamma  90.00000
_cell_volume       375.64833
_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
  Dy1 Dy 0.99641 0.61041 0.67606 1.00000
  Dy2 Dy 0.00359 0.11041 0.82394 1.00000
  Dy3 Dy 0.00359 0.38959 0.32394 1.00000
  Dy4 Dy 0.99641 0.88959 0.17606 1.00000
  Be1 Be 0.45167 0.08171 0.33725 1.00000
  Be2 Be 0.54833 0.91829 0.66275 1.00000
  Be3 Be 0.45167 0.41829 0.83725 1.00000
  Be4 Be 0.54833 0.58171 0.16275 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.49123 0.78804 0.92356 1.00000
  Ge2 Ge 0.50877 0.28804 0.57644 1.00000
  Ge3 Ge 0.50877 0.21196 0.07644 1.00000
  Ge4 Ge 0.49123 0.71196 0.42356 1.00000
  O1 O 0.29283 0.60883 0.85855 1.00000
  O2 O 0.70717 0.10883 0.64145 1.00000
  O3 O 0.70717 0.39117 0.14145 1.00000
  O4 O 0.29283 0.89117 0.35855 1.00000
  O5 O 0.71574 0.84658 0.79521 1.00000
  O6 O 0.28426 0.34658 0.70479 1.00000
  O7 O 0.21963 0.58251 0.16845 1.00000
  O8 O 0.21963 0.91749 0.66845 1.00000
  O9 O 0.78037 0.08251 0.33155 1.00000
  O10 O 0.78037 0.41749 0.83155 1.00000
  O11 O 0.23696 0.56808 0.47928 1.00000
  O12 O 0.76304 0.06808 0.02072 1.00000
  O13 O 0.76304 0.43192 0.52072 1.00000
  O14 O 0.23696 0.93192 0.97928 1.00000
  O15 O 0.70323 0.70363 0.05086 1.00000
  O16 O 0.29677 0.20363 0.44914 1.00000
  O17 O 0.29677 0.29637 0.94914 1.00000
  O18 O 0.70323 0.79637 0.55086 1.00000
  O19 O 0.71574 0.65342 0.29521 1.00000
  O20 O 0.28426 0.15342 0.20479 1.00000
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