Ba5(GeP3)2

Alexandria ALEX

Alex-ID: agm005647920 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ba5(GeP3)2

Alex-ID

agm005647920

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

798.14

Å³

Cell a

4.5012

Cell b

12.6071

Cell c

14.0648

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5(GeP3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0845

eV/atom

Formation energy

-0.7580

eV/atom

Corrected total energy

-122.3226

Raw total energy

-122.3225

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0644

DOS at Fermi level

8.6663

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

Ba(GeP)2 Ba3P4 Ba2GeP2

Computed at

2023-06-20 11:21:38.585895

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: agm005647920).

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 agm005647920
data_agm005647920
_cell_length_a     4.50121
_cell_length_b     12.60711
_cell_length_c     14.06482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       798.13918
_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
  Ba1 Ba 0.50000 0.32636 0.46686 1.00000
  Ba2 Ba 0.50000 0.67364 0.53314 1.00000
  Ba3 Ba 0.50000 0.82636 0.03314 1.00000
  Ba4 Ba 0.50000 0.17364 0.96686 1.00000
  Ba5 Ba 0.50000 0.55979 0.26553 1.00000
  Ba6 Ba 0.50000 0.44021 0.73447 1.00000
  Ba7 Ba 0.50000 0.05979 0.23447 1.00000
  Ba8 Ba 0.50000 0.94021 0.76553 1.00000
  Ba9 Ba 0.50000 0.50000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.28566 0.26484 1.00000
  Ge2 Ge 0.00000 0.71434 0.73516 1.00000
  Ge3 Ge 0.00000 0.78566 0.23516 1.00000
  Ge4 Ge 0.00000 0.21434 0.76484 1.00000
  P1 P 0.00000 0.15193 0.38463 1.00000
  P2 P 0.00000 0.84807 0.61537 1.00000
  P3 P 0.00000 0.65193 0.11537 1.00000
  P4 P 0.00000 0.34807 0.88463 1.00000
  P5 P 0.50000 0.31502 0.19749 1.00000
  P6 P 0.50000 0.68498 0.80251 1.00000
  P7 P 0.50000 0.81502 0.30251 1.00000
  P8 P 0.50000 0.18498 0.69749 1.00000
  P9 P 0.00000 0.51403 0.42425 1.00000
  P10 P 0.00000 0.48597 0.57575 1.00000
  P11 P 0.00000 0.01403 0.07575 1.00000
  P12 P 0.00000 0.98597 0.92425 1.00000

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