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CrFe14Ge

Alexandria ALEX

Alex-ID: agm005759416 · Space group: Cmmm (#65)

Basic Information

Formula
CrFe14Ge
Alex-ID
agm005759416
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.72
ų
Cell a
4.9440
Å
Cell b
4.9440
Å
Cell c
7.9906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe14Ge
Cr
1.00 · 6.3%
Fe
14.00 · 87.5%
Ge
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-132.8073
eV
Raw total energy
-132.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.1657
Total magnetisation
29.1744
μB

Additional Information

Prototype ID

ABC14_4_spg38

Decomposition

Fe5Ge CrFe11 Cr3Ge

Computed at

2023-07-18 17:08:09.765951

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: agm005759416).

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 agm005759416
data_agm005759416
_cell_length_a     4.94401
_cell_length_b     4.94401
_cell_length_c     7.99062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.03064
_cell_volume       185.72499
_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
  Cr1 Cr 0.12506 0.87494 0.50000 1.00000
  Fe1 Fe 0.12479 0.87521 0.00000 1.00000
  Fe2 Fe 0.62479 0.37521 0.00000 1.00000
  Fe3 Fe 0.12502 0.37504 0.50000 1.00000
  Fe4 Fe 0.12479 0.37522 0.00000 1.00000
  Fe5 Fe 0.62496 0.87498 0.50000 1.00000
  Fe6 Fe 0.62478 0.87521 0.00000 1.00000
  Fe7 Fe 0.37173 0.12158 0.75178 1.00000
  Fe8 Fe 0.37173 0.12158 0.24822 1.00000
  Fe9 Fe 0.87842 0.62827 0.75178 1.00000
  Fe10 Fe 0.87842 0.62827 0.24822 1.00000
  Fe11 Fe 0.37637 0.62363 0.75001 1.00000
  Fe12 Fe 0.37637 0.62363 0.24999 1.00000
  Fe13 Fe 0.87384 0.12616 0.75002 1.00000
  Fe14 Fe 0.87384 0.12616 0.24998 1.00000
  Ge1 Ge 0.62509 0.37491 0.50000 1.00000
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