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Er6Tc2Bi

Alexandria ALEX

Alex-ID: agm005707288 · Space group: Immm (#71)

Basic Information

Formula
Er6Tc2Bi
Alex-ID
agm005707288
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
475.02
ų
Cell a
8.5294
Å
Cell b
8.5294
Å
Cell c
8.5294
Å
α angle
104.60
°
β angle
111.19
°
γ angle
112.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Tc2Bi
Er
12.00 · 66.7%
Tc
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.2655
eV/atom
Corrected total energy
-108.7597
eV
Raw total energy
-108.7597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
16.7836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Er3Tc Er6TcBi2 ErTc2

Computed at

2023-07-09 19:25:35.403993

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: agm005707288).

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 agm005707288
data_agm005707288
_cell_length_a     8.52942
_cell_length_b     8.52942
_cell_length_c     8.52942
_cell_angle_alpha  104.59774
_cell_angle_beta   111.19270
_cell_angle_gamma  112.73461
_cell_volume       475.02297
_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 0.53351 0.71883 0.81468 1.00000
  Er2 Er 0.46649 0.28117 0.18532 1.00000
  Er3 Er 0.09584 0.28117 0.81468 1.00000
  Er4 Er 0.90416 0.71883 0.18532 1.00000
  Er5 Er 0.78374 0.75613 0.53987 1.00000
  Er6 Er 0.21626 0.24387 0.46013 1.00000
  Er7 Er 0.21626 0.75613 0.97238 1.00000
  Er8 Er 0.78374 0.24387 0.02762 1.00000
  Er9 Er 0.68423 0.35052 0.66629 1.00000
  Er10 Er 0.31577 0.64948 0.33371 1.00000
  Er11 Er 0.31577 0.98206 0.66629 1.00000
  Er12 Er 0.68423 0.01794 0.33371 1.00000
  Tc1 Tc 0.50000 0.38369 0.88369 1.00000
  Tc2 Tc 0.50000 0.61631 0.11631 1.00000
  Tc3 Tc 0.66681 1.00000 0.66681 1.00000
  Tc4 Tc 0.33319 0.00000 0.33319 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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