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Y6ErTm2

Alexandria ALEX

Alex-ID: agm005602545 · Space group: C2/c (#15)

Basic Information

Formula
Y6ErTm2
Alex-ID
agm005602545
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
571.48
ų
Cell a
11.0163
Å
Cell b
9.4888
Å
Cell c
9.4888
Å
α angle
75.60
°
β angle
50.57
°
γ angle
50.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6ErTm2
Y
12.00 · 66.7%
Er
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
0.0665
eV/atom
Corrected total energy
-103.3720
eV
Raw total energy
-103.3720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_654_spg15

Decomposition

ErTm5 Y5Tm Y5Er

Computed at

2023-07-10 18:45:31.778344

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: agm005602545).

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 agm005602545
data_agm005602545
_cell_length_a     11.01627
_cell_length_b     9.48878
_cell_length_c     9.48878
_cell_angle_alpha  75.59557
_cell_angle_beta   50.56750
_cell_angle_gamma  50.56749
_cell_volume       571.47665
_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 0.60291 0.39610 0.59338 1.00000
  Y2 Y 0.89709 0.40662 0.60390 1.00000
  Y3 Y 0.39709 0.60390 0.40662 1.00000
  Y4 Y 0.10291 0.59338 0.39610 1.00000
  Y5 Y 0.77595 0.01677 0.33580 1.00000
  Y6 Y 0.72405 0.66420 0.98323 1.00000
  Y7 Y 0.22405 0.98323 0.66420 1.00000
  Y8 Y 0.27595 0.33580 0.01677 1.00000
  Y9 Y 0.31882 0.70899 0.98440 1.00000
  Y10 Y 0.18118 0.01560 0.29101 1.00000
  Y11 Y 0.68118 0.29101 0.01560 1.00000
  Y12 Y 0.81882 0.98440 0.70899 1.00000
  Er1 Er 0.25000 0.33382 0.66618 1.00000
  Er2 Er 0.75000 0.66618 0.33382 1.00000
  Tm1 Tm 0.02227 0.75851 0.91405 1.00000
  Tm2 Tm 0.47773 0.08595 0.24149 1.00000
  Tm3 Tm 0.97773 0.24149 0.08595 1.00000
  Tm4 Tm 0.52227 0.91405 0.75851 1.00000
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