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AcGeRuN

Alexandria ALEX

Alex-ID: agm005208995 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcGeRuN
Alex-ID
agm005208995
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
149.54
ų
Cell a
4.1632
Å
Cell b
4.1632
Å
Cell c
8.6280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGeRuN
Ac
2.00 · 25.0%
Ge
2.00 · 25.0%
Ru
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8382
eV/atom
Corrected total energy
-58.6135
eV
Raw total energy
-58.6135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0721
eV
DOS at Fermi level
3.0843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

AcGeRuN

Computed at

2022-07-10 15:31:27.381119

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: agm005208995).

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 agm005208995
data_agm005208995
_cell_length_a     4.16319
_cell_length_b     4.16319
_cell_length_c     8.62797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.54106
_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 0.00000 0.50000 0.83866 1.00000
  Ac2 Ac 0.50000 0.00000 0.16134 1.00000
  Ge1 Ge 0.00000 0.50000 0.35268 1.00000
  Ge2 Ge 0.50000 0.00000 0.64732 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.87195 1.00000
  N2 N 0.00000 0.50000 0.12805 1.00000
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