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Er(Tc3Ge2)2

Alexandria ALEX

Alex-ID: agm003661289 · Space group: I-42m (#121)

Basic Information

Formula
Er(Tc3Ge2)2
Alex-ID
agm003661289
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
191.65
ų
Cell a
6.5363
Å
Cell b
6.5363
Å
Cell c
6.5363
Å
α angle
86.84
°
β angle
121.84
°
γ angle
121.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Tc3Ge2)2
Er
1.00 · 9.1%
Tc
6.00 · 54.5%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5534
eV/atom
Formation energy
0.2380
eV/atom
Corrected total energy
-82.6106
eV
Raw total energy
-82.6106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7173
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Er(Tc2Ge)2 TcGe

Computed at

2022-04-08 11:50:01.651069

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: agm003661289).

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 agm003661289
data_agm003661289
_cell_length_a     6.53626
_cell_length_b     6.53626
_cell_length_c     6.53626
_cell_angle_alpha  86.84164
_cell_angle_beta   121.83993
_cell_angle_gamma  121.83993
_cell_volume       191.64879
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.86331 0.50213 1.00000
  Tc2 Tc 0.00000 0.50213 0.86331 1.00000
  Tc3 Tc 0.63883 0.13669 0.13669 1.00000
  Tc4 Tc 0.50000 0.00000 0.50000 1.00000
  Tc5 Tc 0.36117 0.49787 0.49787 1.00000
  Tc6 Tc 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.21465 0.59306 1.00000
  Ge2 Ge 0.62159 0.40694 0.40694 1.00000
  Ge3 Ge 0.00000 0.59306 0.21465 1.00000
  Ge4 Ge 0.37841 0.78535 0.78535 1.00000
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