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HEAS Data Platform · Materials Science Database

Y6Er2Tm

Alexandria ALEX

Alex-ID: agm005602563 · Space group: C2/c (#15)

Basic Information

Formula
Y6Er2Tm
Alex-ID
agm005602563
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
572.39
ų
Cell a
9.0086
Å
Cell b
9.4804
Å
Cell c
9.4804
Å
α angle
76.07
°
β angle
57.34
°
γ angle
57.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Er2Tm
Y
12.00 · 66.7%
Er
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
0.0700
eV/atom
Corrected total energy
-103.4907
eV
Raw total energy
-103.4906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.9925
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB2C6_654_spg15

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2023-07-10 19:48:21.519937

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: agm005602563).

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 agm005602563
data_agm005602563
_cell_length_a     9.00862
_cell_length_b     9.48040
_cell_length_c     9.48040
_cell_angle_alpha  76.06984
_cell_angle_beta   57.33807
_cell_angle_gamma  57.33808
_cell_volume       572.39398
_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 0.48285 0.51948 0.68981 1.00000
  Y2 Y 0.01715 0.31019 0.48052 1.00000
  Y3 Y 0.51715 0.48052 0.31019 1.00000
  Y4 Y 0.98285 0.68981 0.51948 1.00000
  Y5 Y 0.80081 0.11232 0.44439 1.00000
  Y6 Y 0.69919 0.55561 0.88768 1.00000
  Y7 Y 0.19919 0.88768 0.55561 1.00000
  Y8 Y 0.30081 0.44439 0.11232 1.00000
  Y9 Y 0.09958 0.84209 0.10260 1.00000
  Y10 Y 0.40042 0.89740 0.15791 1.00000
  Y11 Y 0.90042 0.15791 0.89740 1.00000
  Y12 Y 0.59958 0.10260 0.84209 1.00000
  Er1 Er 0.95022 0.71483 0.90962 1.00000
  Er2 Er 0.54978 0.09038 0.28517 1.00000
  Er3 Er 0.04978 0.28517 0.09038 1.00000
  Er4 Er 0.45022 0.90962 0.71483 1.00000
  Tm1 Tm 0.25000 0.32621 0.67379 1.00000
  Tm2 Tm 0.75000 0.67379 0.32621 1.00000
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