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Y5(ErTm6)2

Alexandria ALEX

Alex-ID: agm003369271 · Space group: C2/m (#12)

Basic Information

Formula
Y5(ErTm6)2
Alex-ID
agm003369271
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
599.23
ų
Cell a
9.0562
Å
Cell b
9.0748
Å
Cell c
8.4154
Å
α angle
91.02
°
β angle
90.00
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(ErTm6)2
Y
5.00 · 26.3%
Er
2.00 · 10.5%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
0.1233
eV/atom
Corrected total energy
-92.7555
eV
Raw total energy
-92.7555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8002
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

ErTm5 Y5Tm YTm2

Computed at

2022-02-08 16:30:56.844301

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: agm003369271).

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 agm003369271
data_agm003369271
_cell_length_a     9.05625
_cell_length_b     9.07477
_cell_length_c     8.41537
_cell_angle_alpha  91.02134
_cell_angle_beta   90.00000
_cell_angle_gamma  119.93251
_cell_volume       599.22604
_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 0.23468 0.46937 0.57485 1.00000
  Y2 Y 0.30144 0.60288 0.99322 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.69856 0.39712 0.00678 1.00000
  Y5 Y 0.76532 0.53063 0.42515 1.00000
  Er1 Er 0.67998 0.00000 0.00000 1.00000
  Er2 Er 0.32002 1.00000 1.00000 1.00000
  Tm1 Tm 0.90739 0.81479 0.11218 1.00000
  Tm2 Tm 0.02750 0.68979 0.75418 1.00000
  Tm3 Tm 0.66229 0.68979 0.75418 1.00000
  Tm4 Tm 0.18010 0.74743 0.33906 1.00000
  Tm5 Tm 0.56733 0.74743 0.33906 1.00000
  Tm6 Tm 0.44436 0.88873 0.66626 1.00000
  Tm7 Tm 0.55564 0.11127 0.33374 1.00000
  Tm8 Tm 0.81990 0.25257 0.66094 1.00000
  Tm9 Tm 0.43267 0.25257 0.66094 1.00000
  Tm10 Tm 0.97250 0.31021 0.24582 1.00000
  Tm11 Tm 0.33771 0.31021 0.24582 1.00000
  Tm12 Tm 0.09261 0.18521 0.88782 1.00000
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