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Ba2AlGeP

Alexandria ALEX

Alex-ID: agm005000773 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2AlGeP
Alex-ID
agm005000773
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
334.20
ų
Cell a
4.4197
Å
Cell b
7.9671
Å
Cell c
9.9323
Å
α angle
107.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlGeP
Ba
4.00 · 40.0%
Al
2.00 · 20.0%
Ge
2.00 · 20.0%
P
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.7001
eV/atom
Corrected total energy
-42.2380
eV
Raw total energy
-42.2380
eV

Electronic Structure

Indirect band gap
0.1909
eV
Direct band gap
0.3204
eV
DOS at Fermi level
0.3057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

Ba3AlP3 BaAlGe BaGe

Computed at

2022-07-03 21:22:39.269256

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: agm005000773).

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 agm005000773
data_agm005000773
_cell_length_a     4.41975
_cell_length_b     7.96714
_cell_length_c     9.93232
_cell_angle_alpha  107.14359
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.20442
_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 0.75000 0.80173 0.59261 1.00000
  Ba2 Ba 0.75000 0.77161 0.04321 1.00000
  Ba3 Ba 0.25000 0.19827 0.40739 1.00000
  Ba4 Ba 0.25000 0.22839 0.95679 1.00000
  Al1 Al 0.25000 0.51959 0.74056 1.00000
  Al2 Al 0.75000 0.48041 0.25944 1.00000
  Ge1 Ge 0.25000 0.65637 0.29920 1.00000
  Ge2 Ge 0.75000 0.34363 0.70080 1.00000
  P1 P 0.25000 0.82153 0.82443 1.00000
  P2 P 0.75000 0.17847 0.17557 1.00000
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