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Y(Tm3In)2

Alexandria ALEX

Alex-ID: agm003501902 · Space group: C2/m (#12)

Basic Information

Formula
Y(Tm3In)2
Alex-ID
agm003501902
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.55
ų
Cell a
3.6968
Å
Cell b
6.5361
Å
Cell c
11.6334
Å
α angle
75.22
°
β angle
80.86
°
γ angle
73.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Tm3In)2
Y
1.00 · 11.1%
Tm
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-40.6483
eV
Raw total energy
-40.6483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

Tm2In Y2In Tm

Computed at

2022-03-12 10:11:28.044579

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: agm003501902).

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 agm003501902
data_agm003501902
_cell_length_a     3.69676
_cell_length_b     6.53609
_cell_length_c     11.63339
_cell_angle_alpha  75.21548
_cell_angle_beta   80.85776
_cell_angle_gamma  73.57283
_cell_volume       259.54786
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.68359 0.50888 0.12395 1.00000
  Tm2 Tm 0.31641 0.49112 0.87605 1.00000
  Tm3 Tm 0.31236 0.79359 0.58169 1.00000
  Tm4 Tm 0.98628 0.68461 0.34283 1.00000
  Tm5 Tm 0.01372 0.31539 0.65717 1.00000
  Tm6 Tm 0.68764 0.20641 0.41831 1.00000
  In1 In 0.35430 0.08112 0.21028 1.00000
  In2 In 0.64570 0.91888 0.78972 1.00000
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