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Er6Fe2Tc

Alexandria ALEX

Alex-ID: agm005808037 · Space group: Immm (#71)

Basic Information

Formula
Er6Fe2Tc
Alex-ID
agm005808037
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
415.60
ų
Cell a
8.1436
Å
Cell b
8.1436
Å
Cell c
8.1436
Å
α angle
108.91
°
β angle
110.72
°
γ angle
108.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Fe2Tc
Er
12.00 · 66.7%
Fe
4.00 · 22.2%
Tc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.0191
eV/atom
Corrected total energy
-109.6809
eV
Raw total energy
-109.6808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
19.0525
Total magnetisation
4.7477
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er3Fe Er3Tc ErFe2

Computed at

2023-07-07 02:29:17.408848

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: agm005808037).

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 agm005808037
data_agm005808037
_cell_length_a     8.14364
_cell_length_b     8.14363
_cell_length_c     8.14364
_cell_angle_alpha  108.91064
_cell_angle_beta   110.72339
_cell_angle_gamma  108.78696
_cell_volume       415.60102
_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
  Er1 Er 0.56904 0.74695 0.82209 1.00000
  Er2 Er 0.43096 0.25305 0.17791 1.00000
  Er3 Er 0.07514 0.25305 0.82209 1.00000
  Er4 Er 0.92486 0.74695 0.17791 1.00000
  Er5 Er 0.80838 0.73530 0.54367 1.00000
  Er6 Er 0.19162 0.26470 0.45633 1.00000
  Er7 Er 0.19162 0.73530 0.92692 1.00000
  Er8 Er 0.80838 0.26470 0.07308 1.00000
  Er9 Er 0.70220 0.38003 0.67784 1.00000
  Er10 Er 0.29780 0.61997 0.32216 1.00000
  Er11 Er 0.29780 0.97564 0.67784 1.00000
  Er12 Er 0.70220 0.02436 0.32216 1.00000
  Fe1 Fe 0.50000 0.38944 0.88944 1.00000
  Fe2 Fe 0.50000 0.61056 0.11056 1.00000
  Fe3 Fe 0.62732 0.00000 0.62732 1.00000
  Fe4 Fe 0.37268 1.00000 0.37268 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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