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Er6ThSc2

Alexandria ALEX

Alex-ID: agm005641176 · Space group: C2/m (#12)

Basic Information

Formula
Er6ThSc2
Alex-ID
agm005641176
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.27
ų
Cell a
3.5351
Å
Cell b
9.6650
Å
Cell c
9.6650
Å
α angle
125.34
°
β angle
85.42
°
γ angle
85.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ThSc2
Er
6.00 · 66.7%
Th
1.00 · 11.1%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
0.1324
eV/atom
Corrected total energy
-46.2710
eV
Raw total energy
-46.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.5096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

Er8Th Er2Th Sc

Computed at

2023-07-09 08:30:02.465668

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: agm005641176).

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 agm005641176
data_agm005641176
_cell_length_a     3.53513
_cell_length_b     9.66500
_cell_length_c     9.66498
_cell_angle_alpha  125.33831
_cell_angle_beta   85.41799
_cell_angle_gamma  85.41790
_cell_volume       265.27152
_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 0.81852 0.49790 0.16084 1.00000
  Er2 Er 0.18148 0.50210 0.83916 1.00000
  Er3 Er 0.67498 0.66522 0.66522 1.00000
  Er4 Er 0.81852 0.16084 0.49790 1.00000
  Er5 Er 0.18148 0.83916 0.50210 1.00000
  Er6 Er 0.32502 0.33478 0.33478 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.83634 0.16366 1.00000
  Sc2 Sc 0.50000 0.16366 0.83634 1.00000
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