Sc3(GeO4)2

Alexandria ALEX

Alex-ID: agm005648024 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

Sc3(GeO4)2

Alex-ID

agm005648024

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

319.65

Å³

Cell a

6.2991

Cell b

6.6936

Cell c

8.5917

α angle

90.00

β angle

90.00

γ angle

118.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc3(GeO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.1522

eV/atom

Formation energy

-3.0223

eV/atom

Corrected total energy

-214.3694

Raw total energy

-203.1327

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.6254

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_25_spg64

Decomposition

Sc2Ge2O7 Sc2GeO5 Ge

Computed at

2023-06-16 04:13:11.650554

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: agm005648024).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648024
data_agm005648024
_cell_length_a     6.29907
_cell_length_b     6.69355
_cell_length_c     8.59168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.06892
_cell_volume       319.64529
_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
  Sc1 Sc 0.60092 0.70185 0.25000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.89908 0.29815 0.75000 1.00000
  Sc4 Sc 0.10092 0.70185 0.25000 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Sc6 Sc 0.39908 0.29815 0.75000 1.00000
  Ge1 Ge 0.61028 0.22056 0.11043 1.00000
  Ge2 Ge 0.88972 0.77944 0.61043 1.00000
  Ge3 Ge 0.11028 0.22056 0.38957 1.00000
  Ge4 Ge 0.38972 0.77944 0.88957 1.00000
  O1 O 0.62153 0.76556 0.00728 1.00000
  O2 O 0.64403 0.76556 0.49272 1.00000
  O3 O 0.01388 0.02777 0.75318 1.00000
  O4 O 0.76435 0.52869 0.73074 1.00000
  O5 O 0.48612 0.97223 0.25318 1.00000
  O6 O 0.73565 0.47131 0.23075 1.00000
  O7 O 0.12153 0.76556 0.49272 1.00000
  O8 O 0.85597 0.23444 0.99272 1.00000
  O9 O 0.14403 0.76556 0.00728 1.00000
  O10 O 0.87847 0.23444 0.50728 1.00000
  O11 O 0.98612 0.97223 0.24682 1.00000
  O12 O 0.51388 0.02777 0.74682 1.00000
  O13 O 0.23565 0.47131 0.26926 1.00000
  O14 O 0.26435 0.52869 0.76926 1.00000
  O15 O 0.35597 0.23444 0.50728 1.00000
  O16 O 0.37847 0.23444 0.99272 1.00000

Get direct link