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Y2Er6Tm3In

Alexandria ALEX

Alex-ID: agm004630596 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er6Tm3In
Alex-ID
agm004630596
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.87
ų
Cell a
6.0214
Å
Cell b
6.0214
Å
Cell c
11.5784
Å
α angle
94.99
°
β angle
94.99
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er6Tm3In
Y
2.00 · 16.7%
Er
6.00 · 50.0%
Tm
3.00 · 25.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.0379
eV/atom
Corrected total energy
-56.9421
eV
Raw total energy
-56.9421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
17.0284
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Er2Tm Y2In

Computed at

2022-06-30 15:09:43.505188

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: agm004630596).

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 agm004630596
data_agm004630596
_cell_length_a     6.02138
_cell_length_b     6.02138
_cell_length_c     11.57843
_cell_angle_alpha  94.99445
_cell_angle_beta   94.99445
_cell_angle_gamma  120.03450
_cell_volume       357.87321
_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 0.33389 0.66611 0.00000 1.00000
  Y2 Y 0.66611 0.33389 0.00000 1.00000
  Er1 Er 0.91730 0.58781 0.75036 1.00000
  Er2 Er 0.75352 0.75352 0.25084 1.00000
  Er3 Er 0.08270 0.41219 0.24964 1.00000
  Er4 Er 0.58781 0.91730 0.75036 1.00000
  Er5 Er 0.24648 0.24648 0.74916 1.00000
  Er6 Er 0.41219 0.08270 0.24964 1.00000
  Tm1 Tm 0.16674 0.83326 0.50000 1.00000
  Tm2 Tm 0.83326 0.16674 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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