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Y12Er5Th2

Alexandria ALEX

Alex-ID: agm003369313 · Space group: C2/m (#12)

Basic Information

Formula
Y12Er5Th2
Alex-ID
agm003369313
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
626.82
ų
Cell a
9.4335
Å
Cell b
12.3448
Å
Cell c
8.5541
Å
α angle
132.60
°
β angle
90.00
°
γ angle
112.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12Er5Th2
Y
12.00 · 63.2%
Er
5.00 · 26.3%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
0.1498
eV/atom
Corrected total energy
-112.3704
eV
Raw total energy
-112.3704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
29.9487
Total magnetisation
-0.0189
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Y5Er YErTh2 Er2Th

Computed at

2022-02-08 15:40:45.867675

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: agm003369313).

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 agm003369313
data_agm003369313
_cell_length_a     9.43351
_cell_length_b     12.34478
_cell_length_c     8.55408
_cell_angle_alpha  132.59515
_cell_angle_beta   90.00000
_cell_angle_gamma  112.46289
_cell_volume       626.81825
_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
  Y1 Y 0.08443 0.16886 0.28975 1.00000
  Y2 Y 0.02676 0.69529 0.93449 1.00000
  Y3 Y 0.66854 0.69529 0.93449 1.00000
  Y4 Y 0.17997 0.74461 0.40286 1.00000
  Y5 Y 0.56464 0.74461 0.40286 1.00000
  Y6 Y 0.55819 0.11639 0.79124 1.00000
  Y7 Y 0.44181 0.88361 0.20876 1.00000
  Y8 Y 0.82003 0.25539 0.59714 1.00000
  Y9 Y 0.43536 0.25539 0.59714 1.00000
  Y10 Y 0.97325 0.30471 0.06551 1.00000
  Y11 Y 0.33146 0.30471 0.06551 1.00000
  Y12 Y 0.91557 0.83114 0.71025 1.00000
  Er1 Er 0.30363 0.60727 0.62323 1.00000
  Er2 Er 0.23128 0.46255 0.88825 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.76872 0.53745 0.11175 1.00000
  Er5 Er 0.69637 0.39273 0.37677 1.00000
  Th1 Th 0.67578 0.00000 0.00000 1.00000
  Th2 Th 0.32422 1.00000 1.00000 1.00000
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