La15Ge9O

Alexandria ALEX

Alex-ID: agm003277447 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula

La15Ge9O

Alex-ID

agm003277447

Elements

Sites

Space group

P6_3mc (#186)

Crystal system

hexagonal

Volume

1,450.71

Å³

Cell a

6.9961

Cell b

15.4738

Cell c

15.4738

α angle

120.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La15Ge9O

30.00 · 60.0%

18.00 · 36.0%

2.00 · 4.0%

Energy & Stability

Energy above hull

0.0138

eV/atom

Formation energy

-0.9461

eV/atom

Corrected total energy

-288.1566

Raw total energy

-286.7520

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

45.4892

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB9C15_0_spg186

Decomposition

La4Ge3 La2O3 La

Computed at

2022-05-20 13:56:54.264502

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: agm003277447).

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 agm003277447
data_agm003277447
_cell_length_a     6.99613
_cell_length_b     15.47377
_cell_length_c     15.47377
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1450.71004
_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
  La1 La 0.98304 0.97880 0.65548 1.00000
  La2 La 0.98304 0.67668 0.02120 1.00000
  La3 La 0.48304 0.02120 0.34452 1.00000
  La4 La 0.98304 0.34452 0.02120 1.00000
  La5 La 0.98304 0.34452 0.32332 1.00000
  La6 La 0.48304 0.32332 0.97880 1.00000
  La7 La 0.98304 0.97880 0.32332 1.00000
  La8 La 0.48304 0.65548 0.97880 1.00000
  La9 La 0.48304 0.65548 0.67668 1.00000
  La10 La 0.48304 0.02120 0.67668 1.00000
  La11 La 0.98304 0.67668 0.65548 1.00000
  La12 La 0.48304 0.32332 0.34452 1.00000
  La13 La 0.71909 0.58748 0.41252 1.00000
  La14 La 0.71909 0.82504 0.41252 1.00000
  La15 La 0.21909 0.41252 0.58748 1.00000
  La16 La 0.71909 0.58748 0.17496 1.00000
  La17 La 0.21909 0.17496 0.58748 1.00000
  La18 La 0.21909 0.41252 0.82504 1.00000
  La19 La 0.70141 0.91853 0.08147 1.00000
  La20 La 0.70141 0.16294 0.08147 1.00000
  La21 La 0.20141 0.08147 0.91853 1.00000
  La22 La 0.70141 0.91853 0.83706 1.00000
  La23 La 0.20141 0.83706 0.91853 1.00000
  La24 La 0.20141 0.08147 0.16294 1.00000
  La25 La 0.77151 0.25446 0.74554 1.00000
  La26 La 0.77151 0.49109 0.74554 1.00000
  La27 La 0.27151 0.74554 0.25446 1.00000
  La28 La 0.77151 0.25446 0.50891 1.00000
  La29 La 0.27151 0.50891 0.25446 1.00000
  La30 La 0.27151 0.74554 0.49109 1.00000
  Ge1 Ge 0.76219 0.13299 0.86701 1.00000
  Ge2 Ge 0.76219 0.73402 0.86701 1.00000
  Ge3 Ge 0.26219 0.86701 0.13299 1.00000
  Ge4 Ge 0.76219 0.13299 0.26598 1.00000
  Ge5 Ge 0.26219 0.26598 0.13299 1.00000
  Ge6 Ge 0.26219 0.86701 0.73402 1.00000
  Ge7 Ge 0.68992 0.80062 0.19938 1.00000
  Ge8 Ge 0.68992 0.39877 0.19938 1.00000
  Ge9 Ge 0.18992 0.19938 0.80062 1.00000
  Ge10 Ge 0.68992 0.80062 0.60123 1.00000
  Ge11 Ge 0.18992 0.60123 0.80062 1.00000
  Ge12 Ge 0.18992 0.19938 0.39877 1.00000
  Ge13 Ge 0.75248 0.46736 0.53264 1.00000
  Ge14 Ge 0.75248 0.06528 0.53264 1.00000
  Ge15 Ge 0.25248 0.53264 0.46736 1.00000
  Ge16 Ge 0.75248 0.46736 0.93472 1.00000
  Ge17 Ge 0.25248 0.93472 0.46736 1.00000
  Ge18 Ge 0.25248 0.53264 0.06528 1.00000
  O1 O 0.98772 0.33333 0.66667 1.00000
  O2 O 0.48772 0.66667 0.33333 1.00000

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