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Zr6Fe2Tc

Alexandria ALEX

Alex-ID: agm005807987 · Space group: Immm (#71)

Basic Information

Formula
Zr6Fe2Tc
Alex-ID
agm005807987
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.69
ų
Cell a
7.6726
Å
Cell b
7.6726
Å
Cell c
7.6726
Å
α angle
109.35
°
β angle
109.56
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Fe2Tc
Zr
12.00 · 66.7%
Fe
4.00 · 22.2%
Tc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.1604
eV/atom
Corrected total energy
-160.0485
eV
Raw total energy
-160.0484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
16.7670
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Zr4Tc ZrFe2 Zr3Fe

Computed at

2023-07-07 01:53:55.575521

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: agm005807987).

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 agm005807987
data_agm005807987
_cell_length_a     7.67256
_cell_length_b     7.67256
_cell_length_c     7.67256
_cell_angle_alpha  109.35437
_cell_angle_beta   109.55633
_cell_angle_gamma  109.50303
_cell_volume       347.69401
_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
  Zr1 Zr 0.54832 0.73190 0.81642 1.00000
  Zr2 Zr 0.45168 0.26810 0.18358 1.00000
  Zr3 Zr 0.08453 0.26810 0.81642 1.00000
  Zr4 Zr 0.91547 0.73190 0.18358 1.00000
  Zr5 Zr 0.80915 0.74995 0.55910 1.00000
  Zr6 Zr 0.19085 0.25005 0.44090 1.00000
  Zr7 Zr 0.19085 0.74995 0.94080 1.00000
  Zr8 Zr 0.80915 0.25005 0.05920 1.00000
  Zr9 Zr 0.69724 0.37244 0.67520 1.00000
  Zr10 Zr 0.30276 0.62756 0.32480 1.00000
  Zr11 Zr 0.30276 0.97797 0.67520 1.00000
  Zr12 Zr 0.69724 0.02203 0.32480 1.00000
  Fe1 Fe 0.50000 0.38328 0.88328 1.00000
  Fe2 Fe 0.50000 0.61672 0.11672 1.00000
  Fe3 Fe 0.65506 1.00000 0.65506 1.00000
  Fe4 Fe 0.34494 0.00000 0.34494 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
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