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YTm5In3

Alexandria ALEX

Alex-ID: agm003563282 · Space group: P6_3/mcm (#193)

Basic Information

Formula
YTm5In3
Alex-ID
agm003563282
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
492.54
ų
Cell a
6.6744
Å
Cell b
9.2313
Å
Cell c
9.2308
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm5In3
Y
2.00 · 11.1%
Tm
10.00 · 55.6%
In
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-80.4076
eV
Raw total energy
-80.4076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5391
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Tm2In Y2In

Computed at

2022-03-25 08:58:21.633116

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: agm003563282).

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 agm003563282
data_agm003563282
_cell_length_a     6.67443
_cell_length_b     9.23134
_cell_length_c     9.23081
_cell_angle_alpha  120.00191
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       492.53920
_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
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.66666 0.33332 1.00000
  Tm2 Tm 0.50000 0.33334 0.66668 1.00000
  Tm3 Tm 0.00000 0.33334 0.66668 1.00000
  Tm4 Tm 0.50000 0.66666 0.33332 1.00000
  Tm5 Tm 0.75000 0.66441 0.66440 1.00000
  Tm6 Tm 0.75000 0.00001 0.33560 1.00000
  Tm7 Tm 0.75000 0.33555 0.00000 1.00000
  Tm8 Tm 0.25000 0.33559 0.33560 1.00000
  Tm9 Tm 0.25000 0.99999 0.66440 1.00000
  Tm10 Tm 0.25000 0.66445 1.00000 1.00000
  In1 In 0.75000 0.33235 0.33238 1.00000
  In2 In 0.75000 0.99996 0.66762 1.00000
  In3 In 0.75000 0.66763 1.00000 1.00000
  In4 In 0.25000 0.66765 0.66762 1.00000
  In5 In 0.25000 0.00004 0.33238 1.00000
  In6 In 0.25000 0.33237 0.00000 1.00000
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