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BaErGe4N7

Alexandria ALEX

Alex-ID: agm022014968 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaErGe4N7
Alex-ID
agm022014968
Elements
4
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
358.02
ų
Cell a
6.3266
Å
Cell b
6.3266
Å
Cell c
10.3285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaErGe4N7
Ba
2.00 · 7.7%
Er
2.00 · 7.7%
Ge
8.00 · 30.8%
N
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7633
eV/atom
Corrected total energy
-181.0858
eV
Raw total energy
-181.0858
eV

Electronic Structure

Indirect band gap
1.3817
eV
Direct band gap
1.3817
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D7_1_spg186

Decomposition

BaErGe4N7

Computed at

2025-01-18 15:36:00

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: agm022014968).

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 agm022014968
data_agm022014968
_cell_length_a     6.32661
_cell_length_b     6.32661
_cell_length_c     10.32847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.02105
_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 0.33333 0.66667 0.36366 1.00000
  Ba2 Ba 0.66667 0.33333 0.86366 1.00000
  Er1 Er 0.33333 0.66667 0.73637 1.00000
  Er2 Er 0.66667 0.33333 0.23637 1.00000
  Ge1 Ge 0.00000 0.00000 0.31227 1.00000
  Ge2 Ge 0.00000 0.00000 0.81227 1.00000
  Ge3 Ge 0.17377 0.34755 0.04678 1.00000
  Ge4 Ge 0.65245 0.82623 0.04678 1.00000
  Ge5 Ge 0.17377 0.82623 0.04678 1.00000
  Ge6 Ge 0.82623 0.65245 0.54678 1.00000
  Ge7 Ge 0.34755 0.17377 0.54678 1.00000
  Ge8 Ge 0.82623 0.17377 0.54678 1.00000
  N1 N 0.01131 0.50565 0.10514 1.00000
  N2 N 0.49435 0.50565 0.10514 1.00000
  N3 N 0.49435 0.98869 0.10514 1.00000
  N4 N 0.98869 0.49435 0.60514 1.00000
  N5 N 0.50565 0.49435 0.60514 1.00000
  N6 N 0.50565 0.01131 0.60514 1.00000
  N7 N 0.84063 0.68126 0.36824 1.00000
  N8 N 0.31874 0.15937 0.36824 1.00000
  N9 N 0.84063 0.15937 0.36824 1.00000
  N10 N 0.15937 0.31874 0.86824 1.00000
  N11 N 0.68126 0.84063 0.86824 1.00000
  N12 N 0.15937 0.84063 0.86824 1.00000
  N13 N 0.00000 0.00000 0.11994 1.00000
  N14 N 0.00000 0.00000 0.61994 1.00000
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