Gd2Ge(BO4)2

Alexandria ALEX

Alex-ID: agm005269987 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula

Gd2Ge(BO4)2

Alex-ID

agm005269987

Elements

Sites

Space group

Pbcn (#60)

Crystal system

orthorhombic

Volume

574.26

Å³

Cell a

4.4563

Cell b

9.4655

Cell c

13.6139

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Gd2Ge(BO4)2

8.00 · 15.4%

4.00 · 7.7%

8.00 · 15.4%

32.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.1772

eV/atom

Corrected total energy

-508.4149

Raw total energy

-485.9416

Electronic Structure

Indirect band gap

3.1821

Direct band gap

3.1821

DOS at Fermi level

0.0000

Total magnetisation

55.7894

μB

Additional Information

Prototype ID

AB2C2D8_71_spg60

Decomposition

Gd2Ge(BO4)2

Computed at

2022-12-16 02:42:13.212286

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: agm005269987).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005269987
data_agm005269987
_cell_length_a     4.45633
_cell_length_b     9.46555
_cell_length_c     13.61393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       574.25763
_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
  Gd1 Gd 0.45725 0.52614 0.64041 1.00000
  Gd2 Gd 0.04275 0.02614 0.85959 1.00000
  Gd3 Gd 0.04275 0.47386 0.14041 1.00000
  Gd4 Gd 0.45725 0.97386 0.35959 1.00000
  Gd5 Gd 0.54275 0.47386 0.35959 1.00000
  Gd6 Gd 0.95725 0.97386 0.14041 1.00000
  Gd7 Gd 0.95725 0.52614 0.85959 1.00000
  Gd8 Gd 0.54275 0.02614 0.64041 1.00000
  Ge1 Ge 0.92025 0.75000 0.50000 1.00000
  Ge2 Ge 0.57975 0.25000 0.00000 1.00000
  Ge3 Ge 0.07975 0.25000 0.50000 1.00000
  Ge4 Ge 0.42025 0.75000 0.00000 1.00000
  B1 B 0.53025 0.70456 0.20037 1.00000
  B2 B 0.96975 0.20456 0.29963 1.00000
  B3 B 0.96975 0.29544 0.70037 1.00000
  B4 B 0.53025 0.79544 0.79963 1.00000
  B5 B 0.46975 0.29544 0.79963 1.00000
  B6 B 0.03025 0.79544 0.70037 1.00000
  B7 B 0.03025 0.70456 0.29963 1.00000
  B8 B 0.46975 0.20456 0.20037 1.00000
  O1 O 0.53793 0.55173 0.19224 1.00000
  O2 O 0.96207 0.05173 0.30776 1.00000
  O3 O 0.96207 0.44827 0.69224 1.00000
  O4 O 0.53793 0.94827 0.80776 1.00000
  O5 O 0.46207 0.44827 0.80776 1.00000
  O6 O 0.03793 0.94827 0.69224 1.00000
  O7 O 0.03793 0.55173 0.30776 1.00000
  O8 O 0.46207 0.05173 0.19224 1.00000
  O9 O 0.65392 0.76899 0.10686 1.00000
  O10 O 0.84608 0.26899 0.39314 1.00000
  O11 O 0.84608 0.23101 0.60686 1.00000
  O12 O 0.65392 0.73101 0.89314 1.00000
  O13 O 0.34608 0.23101 0.89314 1.00000
  O14 O 0.15392 0.73101 0.60686 1.00000
  O15 O 0.15392 0.76899 0.39314 1.00000
  O16 O 0.34608 0.26899 0.10686 1.00000
  O17 O 0.21809 0.75995 0.21640 1.00000
  O18 O 0.28191 0.25995 0.28360 1.00000
  O19 O 0.28191 0.24005 0.71640 1.00000
  O20 O 0.21809 0.74005 0.78360 1.00000
  O21 O 0.78191 0.24005 0.78360 1.00000
  O22 O 0.71809 0.74005 0.71640 1.00000
  O23 O 0.71809 0.75995 0.28360 1.00000
  O24 O 0.78191 0.25995 0.21640 1.00000
  O25 O 0.69864 0.59829 0.49511 1.00000
  O26 O 0.80136 0.09829 0.00489 1.00000
  O27 O 0.80136 0.40171 0.99511 1.00000
  O28 O 0.69864 0.90171 0.50489 1.00000
  O29 O 0.30136 0.40171 0.50489 1.00000
  O30 O 0.19864 0.90171 0.99511 1.00000
  O31 O 0.19864 0.59829 0.00489 1.00000
  O32 O 0.30136 0.09829 0.49511 1.00000

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