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Ac2Ge2N5

Alexandria ALEX

Alex-ID: agm003316627 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Ge2N5
Alex-ID
agm003316627
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.43
ų
Cell a
4.0940
Å
Cell b
5.9076
Å
Cell c
6.1533
Å
α angle
103.16
°
β angle
90.00
°
γ angle
110.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ge2N5
Ac
2.00 · 22.2%
Ge
2.00 · 22.2%
N
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2504
eV/atom
Formation energy
-0.5222
eV/atom
Corrected total energy
-61.9134
eV
Raw total energy
-61.9134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
6.6702
Total magnetisation
0.6584
μB

Additional Information

Prototype ID

A2B2C5_213_spg12

Decomposition

AcGeN2 AcN2 Ge3N4

Computed at

2022-01-20 11:57:13.503168

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: agm003316627).

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 agm003316627
data_agm003316627
_cell_length_a     4.09399
_cell_length_b     5.90757
_cell_length_c     6.15326
_cell_angle_alpha  103.15574
_cell_angle_beta   90.00000
_cell_angle_gamma  110.27359
_cell_volume       135.42870
_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 0.39383 0.78767 0.68111 1.00000
  Ac2 Ac 0.60617 0.21233 0.31889 1.00000
  Ge1 Ge 0.15219 0.30438 0.88627 1.00000
  Ge2 Ge 0.84781 0.69562 0.11373 1.00000
  N1 N 0.32424 0.64848 0.05758 1.00000
  N2 N 0.67576 0.35152 0.94242 1.00000
  N3 N 0.15007 0.30014 0.58385 1.00000
  N4 N 0.84993 0.69986 0.41615 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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