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Ac6Ge3N2

Alexandria ALEX

Alex-ID: agm003347366 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac6Ge3N2
Alex-ID
agm003347366
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
337.75
ų
Cell a
5.1094
Å
Cell b
5.1094
Å
Cell c
13.4324
Å
α angle
100.96
°
β angle
100.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ge3N2
Ac
6.00 · 54.5%
Ge
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.8845
eV/atom
Corrected total energy
-64.1376
eV
Raw total energy
-64.1376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
2.0460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_179_spg139

Decomposition

Ac4Ge3 AcN

Computed at

2022-02-02 18:27:09.385613

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: agm003347366).

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 agm003347366
data_agm003347366
_cell_length_a     5.10944
_cell_length_b     5.10944
_cell_length_c     13.43242
_cell_angle_alpha  100.96390
_cell_angle_beta   100.96390
_cell_angle_gamma  90.00000
_cell_volume       337.74866
_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
  Ac1 Ac 0.08412 0.58413 0.16825 1.00000
  Ac2 Ac 0.58412 0.08413 0.16825 1.00000
  Ac3 Ac 0.91588 0.41587 0.83175 1.00000
  Ac4 Ac 0.41588 0.91587 0.83175 1.00000
  Ac5 Ac 0.70051 0.70051 0.40103 1.00000
  Ac6 Ac 0.29949 0.29949 0.59897 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.82802 0.82802 0.65605 1.00000
  Ge3 Ge 0.17198 0.17198 0.34395 1.00000
  N1 N 0.39391 0.39391 0.78782 1.00000
  N2 N 0.60609 0.60609 0.21218 1.00000
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