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Ba2GeP

Alexandria ALEX

Alex-ID: agm005777590 · Space group: Amm2 (#38)

Basic Information

Formula
Ba2GeP
Alex-ID
agm005777590
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
262.36
ų
Cell a
4.7694
Å
Cell b
7.8906
Å
Cell c
7.3680
Å
α angle
90.00
°
β angle
108.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2GeP
Ba
4.00 · 50.0%
Ge
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.6916
eV/atom
Corrected total energy
-33.2781
eV
Raw total energy
-33.2781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
2.9357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_957_spg63

Decomposition

Ba4P3 Ba3Ge5 BaGe

Computed at

2023-07-13 07:49:11.330110

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: agm005777590).

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 agm005777590
data_agm005777590
_cell_length_a     4.76944
_cell_length_b     7.89060
_cell_length_c     7.36801
_cell_angle_alpha  90.00000
_cell_angle_beta   108.88434
_cell_angle_gamma  90.00000
_cell_volume       262.36070
_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 0.74176 0.00000 0.48353 1.00000
  Ba2 Ba 0.64861 0.50000 0.29722 1.00000
  Ba3 Ba 0.93284 0.50000 0.86568 1.00000
  Ba4 Ba 0.49422 0.00000 0.98845 1.00000
  Ge1 Ge 0.28896 0.68156 0.57792 1.00000
  Ge2 Ge 0.28896 0.31844 0.57792 1.00000
  P1 P 0.12036 0.23023 0.24071 1.00000
  P2 P 0.12036 0.76977 0.24071 1.00000
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