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Er6GaTc2

Alexandria ALEX

Alex-ID: agm005804423 · Space group: Immm (#71)

Basic Information

Formula
Er6GaTc2
Alex-ID
agm005804423
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
448.31
ų
Cell a
8.3679
Å
Cell b
8.3679
Å
Cell c
8.3679
Å
α angle
104.30
°
β angle
112.44
°
γ angle
111.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6GaTc2
Er
12.00 · 66.7%
Ga
2.00 · 11.1%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.2244
eV/atom
Corrected total energy
-106.3161
eV
Raw total energy
-106.3161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
17.2425
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Er3Tc Er3Ga2 ErTc2

Computed at

2023-07-07 07:18:46.466370

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: agm005804423).

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 agm005804423
data_agm005804423
_cell_length_a     8.36791
_cell_length_b     8.36791
_cell_length_c     8.36791
_cell_angle_alpha  104.29511
_cell_angle_beta   112.44346
_cell_angle_gamma  111.79657
_cell_volume       448.31192
_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 0.54254 0.72564 0.81690 1.00000
  Er2 Er 0.45746 0.27436 0.18310 1.00000
  Er3 Er 0.09127 0.27436 0.81690 1.00000
  Er4 Er 0.90873 0.72564 0.18310 1.00000
  Er5 Er 0.80252 0.75120 0.55372 1.00000
  Er6 Er 0.19748 0.24880 0.44628 1.00000
  Er7 Er 0.19748 0.75120 0.94869 1.00000
  Er8 Er 0.80252 0.24880 0.05131 1.00000
  Er9 Er 0.68705 0.35324 0.66619 1.00000
  Er10 Er 0.31295 0.64676 0.33381 1.00000
  Er11 Er 0.31295 0.97914 0.66619 1.00000
  Er12 Er 0.68705 0.02086 0.33381 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38447 0.88447 1.00000
  Tc2 Tc 0.50000 0.61553 0.11553 1.00000
  Tc3 Tc 0.68087 0.00000 0.68087 1.00000
  Tc4 Tc 0.31913 1.00000 0.31913 1.00000
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