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Ac5Si2GeN

Alexandria ALEX

Alex-ID: agm005149236 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac5Si2GeN
Alex-ID
agm005149236
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
567.18
ų
Cell a
4.6333
Å
Cell b
10.0073
Å
Cell c
12.5741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Si2GeN
Ac
10.00 · 55.6%
Si
4.00 · 22.2%
Ge
2.00 · 11.1%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.6981
eV/atom
Corrected total energy
-100.4812
eV
Raw total energy
-100.4812
eV

Electronic Structure

Indirect band gap
0.0700
eV
Direct band gap
0.0700
eV
DOS at Fermi level
1.8615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac4Ge3 Ac8Si5Ge AcN

Computed at

2023-01-17 05:37:04.420413

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: agm005149236).

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 agm005149236
data_agm005149236
_cell_length_a     4.63328
_cell_length_b     10.00728
_cell_length_c     12.57407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.38513
_cell_volume       567.17840
_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 0.36059 0.72119 0.00493 1.00000
  Ac2 Ac 0.66664 0.33327 0.86514 1.00000
  Ac3 Ac 0.49336 0.98671 0.77198 1.00000
  Ac4 Ac 0.28465 0.56930 0.69518 1.00000
  Ac5 Ac 0.96252 0.92504 0.52202 1.00000
  Ac6 Ac 0.63941 0.27881 0.50493 1.00000
  Ac7 Ac 0.33336 0.66673 0.36514 1.00000
  Ac8 Ac 0.50664 0.01329 0.27198 1.00000
  Ac9 Ac 0.71535 0.43070 0.19518 1.00000
  Ac10 Ac 0.03748 0.07496 0.02202 1.00000
  Si1 Si 0.87901 0.75802 0.81188 1.00000
  Si2 Si 0.10592 0.21184 0.68748 1.00000
  Si3 Si 0.12099 0.24198 0.31188 1.00000
  Si4 Si 0.89408 0.78816 0.18748 1.00000
  Ge1 Ge 0.79521 0.59043 0.52111 1.00000
  Ge2 Ge 0.20479 0.40957 0.02111 1.00000
  N1 N 0.54409 0.08819 0.94426 1.00000
  N2 N 0.45591 0.91181 0.44426 1.00000
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