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Ac5Ge2RuN

Alexandria ALEX

Alex-ID: agm005149237 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac5Ge2RuN
Alex-ID
agm005149237
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
551.35
ų
Cell a
4.5908
Å
Cell b
9.7052
Å
Cell c
12.7363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ge2RuN
Ac
10.00 · 55.6%
Ge
4.00 · 22.2%
Ru
2.00 · 11.1%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.6630
eV/atom
Corrected total energy
-105.9449
eV
Raw total energy
-105.9449
eV

Electronic Structure

Indirect band gap
0.1163
eV
Direct band gap
0.1603
eV
DOS at Fermi level
2.6127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

AcGeRu Ac4Ge3 AcN Ac2Ru

Computed at

2023-01-17 04:36:30.328712

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: agm005149237).

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 agm005149237
data_agm005149237
_cell_length_a     4.59075
_cell_length_b     9.70519
_cell_length_c     12.73625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.68066
_cell_volume       551.35326
_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 0.35148 0.70295 0.00388 1.00000
  Ac2 Ac 0.67831 0.35662 0.88094 1.00000
  Ac3 Ac 0.49505 0.99010 0.77274 1.00000
  Ac4 Ac 0.28082 0.56165 0.68174 1.00000
  Ac5 Ac 0.95831 0.91663 0.52262 1.00000
  Ac6 Ac 0.64852 0.29705 0.50388 1.00000
  Ac7 Ac 0.32169 0.64338 0.38094 1.00000
  Ac8 Ac 0.50495 0.00990 0.27274 1.00000
  Ac9 Ac 0.71918 0.43835 0.18174 1.00000
  Ac10 Ac 0.04169 0.08337 0.02262 1.00000
  Ge1 Ge 0.87179 0.74357 0.80764 1.00000
  Ge2 Ge 0.10784 0.21569 0.68348 1.00000
  Ge3 Ge 0.12821 0.25643 0.30764 1.00000
  Ge4 Ge 0.89216 0.78431 0.18348 1.00000
  Ru1 Ru 0.79524 0.59047 0.52985 1.00000
  Ru2 Ru 0.20476 0.40953 0.02985 1.00000
  N1 N 0.54620 0.09240 0.94109 1.00000
  N2 N 0.45380 0.90760 0.44109 1.00000
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