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Ba3(GeP2)2

Alexandria ALEX

Alex-ID: agm005648625 · Space group: C2/c (#15)

Basic Information

Formula
Ba3(GeP2)2
Alex-ID
agm005648625
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
541.92
ų
Cell a
7.9190
Å
Cell b
8.7867
Å
Cell c
8.9422
Å
α angle
119.43
°
β angle
89.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(GeP2)2
Ba
6.00 · 33.3%
Ge
4.00 · 22.2%
P
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.6742
eV/atom
Corrected total energy
-85.4211
eV
Raw total energy
-85.4211
eV

Electronic Structure

Indirect band gap
0.0273
eV
Direct band gap
0.0273
eV
DOS at Fermi level
3.5430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Ba(GeP)2 Ba3P4 Ba2GeP2

Computed at

2023-06-27 23:19:46.592809

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: agm005648625).

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 agm005648625
data_agm005648625
_cell_length_a     7.91903
_cell_length_b     8.78674
_cell_length_c     8.94218
_cell_angle_alpha  119.42660
_cell_angle_beta   89.51653
_cell_angle_gamma  90.00000
_cell_volume       541.91838
_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 0.10308 0.76164 0.73550 1.00000
  Ba2 Ba 0.39692 0.02614 0.26450 1.00000
  Ba3 Ba 0.89692 0.23836 0.26450 1.00000
  Ba4 Ba 0.60308 0.97386 0.73550 1.00000
  Ba5 Ba 0.75000 0.52230 1.00000 1.00000
  Ba6 Ba 0.25000 0.47770 0.00000 1.00000
  Ge1 Ge 0.50788 0.53737 0.37282 1.00000
  Ge2 Ge 0.99212 0.16455 0.62718 1.00000
  Ge3 Ge 0.49212 0.46263 0.62718 1.00000
  Ge4 Ge 0.00788 0.83545 0.37282 1.00000
  P1 P 0.48474 0.71581 0.88375 1.00000
  P2 P 0.01526 0.83206 0.11625 1.00000
  P3 P 0.51526 0.28419 0.11625 1.00000
  P4 P 0.98474 0.16794 0.88375 1.00000
  P5 P 0.81688 0.65462 0.42658 1.00000
  P6 P 0.68312 0.22803 0.57342 1.00000
  P7 P 0.18312 0.34538 0.57342 1.00000
  P8 P 0.31688 0.77197 0.42658 1.00000
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