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Ac5CoGe2N

Alexandria ALEX

Alex-ID: agm005149637 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac5CoGe2N
Alex-ID
agm005149637
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
543.88
ų
Cell a
4.5261
Å
Cell b
9.5920
Å
Cell c
12.8914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5CoGe2N
Ac
10.00 · 55.6%
Co
2.00 · 11.1%
Ge
4.00 · 22.2%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.6029
eV/atom
Corrected total energy
-100.5578
eV
Raw total energy
-100.5578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac3Co AcCo Ac4Ge3 AcN

Computed at

2023-01-17 04:03:22.683448

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: agm005149637).

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 agm005149637
data_agm005149637
_cell_length_a     4.52614
_cell_length_b     9.59196
_cell_length_c     12.89143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.64667
_cell_volume       543.87547
_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 0.34855 0.69711 0.00375 1.00000
  Ac2 Ac 0.67926 0.35852 0.87732 1.00000
  Ac3 Ac 0.49407 0.98814 0.77608 1.00000
  Ac4 Ac 0.28181 0.56362 0.67604 1.00000
  Ac5 Ac 0.95789 0.91579 0.52492 1.00000
  Ac6 Ac 0.65145 0.30289 0.50375 1.00000
  Ac7 Ac 0.32074 0.64148 0.37732 1.00000
  Ac8 Ac 0.50593 0.01186 0.27608 1.00000
  Ac9 Ac 0.71819 0.43638 0.17604 1.00000
  Ac10 Ac 0.04211 0.08421 0.02492 1.00000
  Co1 Co 0.79514 0.59027 0.52776 1.00000
  Co2 Co 0.20486 0.40973 0.02776 1.00000
  Ge1 Ge 0.87015 0.74030 0.81338 1.00000
  Ge2 Ge 0.10789 0.21577 0.68291 1.00000
  Ge3 Ge 0.12985 0.25970 0.31338 1.00000
  Ge4 Ge 0.89211 0.78423 0.18291 1.00000
  N1 N 0.54805 0.09610 0.94180 1.00000
  N2 N 0.45195 0.90390 0.44180 1.00000
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