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HEAS Data Platform · Materials Science Database

Co14NiGe

Alexandria ALEX

Alex-ID: agm005807287 · Space group: Amm2 (#38)

Basic Information

Formula
Co14NiGe
Alex-ID
agm005807287
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
176.53
ų
Cell a
5.0060
Å
Cell b
5.0060
Å
Cell c
8.1245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co14NiGe
Co
14.00 · 87.5%
Ni
1.00 · 6.3%
Ge
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.0051
eV/atom
Corrected total energy
-110.2161
eV
Raw total energy
-110.2161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.8766
Total magnetisation
22.0647
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Ni3Ge Co2NiGe2 Co

Computed at

2023-07-18 16:33:23.489719

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: agm005807287).

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 agm005807287
data_agm005807287
_cell_length_a     5.00595
_cell_length_b     5.00595
_cell_length_c     8.12451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.87921
_cell_volume       176.53396
_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
  Co1 Co 0.20681 0.79319 0.00000 1.00000
  Co2 Co 0.70814 0.29186 0.00000 1.00000
  Co3 Co 0.04451 0.46101 0.50000 1.00000
  Co4 Co 0.20587 0.29055 0.00000 1.00000
  Co5 Co 0.53899 0.95549 0.50000 1.00000
  Co6 Co 0.70945 0.79413 0.00000 1.00000
  Co7 Co 0.38125 0.12779 0.75494 1.00000
  Co8 Co 0.38125 0.12779 0.24506 1.00000
  Co9 Co 0.87221 0.61875 0.75494 1.00000
  Co10 Co 0.87221 0.61875 0.24506 1.00000
  Co11 Co 0.37543 0.62457 0.75174 1.00000
  Co12 Co 0.37543 0.62457 0.24826 1.00000
  Co13 Co 0.87296 0.12704 0.75342 1.00000
  Co14 Co 0.87296 0.12704 0.24658 1.00000
  Ni1 Ni 0.54101 0.45899 0.50000 1.00000
  Ge1 Ge 0.04150 0.95850 0.50000 1.00000
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