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ZnFe14Ge

Alexandria ALEX

Alex-ID: agm005759226 · Space group: Cmmm (#65)

Basic Information

Formula
ZnFe14Ge
Alex-ID
agm005759226
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
188.21
ų
Cell a
4.9679
Å
Cell b
4.9679
Å
Cell c
8.0120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe14Ge
Zn
1.00 · 6.3%
Fe
14.00 · 87.5%
Ge
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.0062
eV/atom
Corrected total energy
-124.4722
eV
Raw total energy
-124.4722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
12.9288
Total magnetisation
31.9822
μB

Additional Information

Prototype ID

ABC14_32_spg38

Decomposition

Fe5Ge Zn9Fe4 Fe

Computed at

2023-07-18 17:57:35.832854

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: agm005759226).

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 agm005759226
data_agm005759226
_cell_length_a     4.96791
_cell_length_b     4.96791
_cell_length_c     8.01195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.85715
_cell_volume       188.20958
_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
  Zn1 Zn 0.12479 0.87521 0.50000 1.00000
  Fe1 Fe 0.12485 0.87515 0.00000 1.00000
  Fe2 Fe 0.62485 0.37515 0.00000 1.00000
  Fe3 Fe 0.12490 0.37519 0.50000 1.00000
  Fe4 Fe 0.12485 0.37517 0.00000 1.00000
  Fe5 Fe 0.62481 0.87510 0.50000 1.00000
  Fe6 Fe 0.62483 0.87515 0.00000 1.00000
  Fe7 Fe 0.37583 0.12558 0.75492 1.00000
  Fe8 Fe 0.37583 0.12558 0.24508 1.00000
  Fe9 Fe 0.87442 0.62417 0.75492 1.00000
  Fe10 Fe 0.87442 0.62417 0.24508 1.00000
  Fe11 Fe 0.37461 0.62539 0.74877 1.00000
  Fe12 Fe 0.37461 0.62539 0.25123 1.00000
  Fe13 Fe 0.87570 0.12430 0.74881 1.00000
  Fe14 Fe 0.87570 0.12430 0.25119 1.00000
  Ge1 Ge 0.62498 0.37502 0.50000 1.00000
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