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Er2Tm6Th

Alexandria ALEX

Alex-ID: agm030981108 · Space group: C2/m (#12)

Basic Information

Formula
Er2Tm6Th
Alex-ID
agm030981108
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.63
ų
Cell a
9.3283
Å
Cell b
9.3283
Å
Cell c
9.3772
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm6Th
Er
2.00 · 22.2%
Tm
6.00 · 66.7%
Th
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.0068
eV/atom
Corrected total energy
-43.4380
eV
Raw total energy
-43.4380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
12.3196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2012_spg12

Decomposition

ErTm5 ErTmTh2 Er2Th

Computed at

2025-03-01 01:25:04

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: agm030981108).

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 agm030981108
data_agm030981108
_cell_length_a     9.32834
_cell_length_b     9.32834
_cell_length_c     9.37718
_cell_angle_alpha  64.76829
_cell_angle_beta   115.23171
_cell_angle_gamma  158.14560
_cell_volume       273.62940
_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 0.33465 0.66535 0.99590 1.00000
  Er2 Er 0.66535 0.33465 0.00410 1.00000
  Tm1 Tm 0.85275 0.14725 0.33463 1.00000
  Tm2 Tm 0.14725 0.85275 0.66537 1.00000
  Tm3 Tm 0.81474 0.18526 0.66468 1.00000
  Tm4 Tm 0.18526 0.81474 0.33532 1.00000
  Tm5 Tm 0.51899 0.48101 0.33096 1.00000
  Tm6 Tm 0.48101 0.51899 0.66904 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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