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YTm4In

Alexandria ALEX

Alex-ID: agm005774151 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YTm4In
Alex-ID
agm005774151
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
175.05
ų
Cell a
3.5270
Å
Cell b
3.5270
Å
Cell c
14.0717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm4In
Y
1.00 · 16.7%
Tm
4.00 · 66.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.1412
eV/atom
Corrected total energy
-27.9660
eV
Raw total energy
-27.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
5.7859
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_506_spg123

Decomposition

Tm2In Y2In Tm

Computed at

2023-07-31 15:24:02.338479

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: agm005774151).

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 agm005774151
data_agm005774151
_cell_length_a     3.52697
_cell_length_b     3.52697
_cell_length_c     14.07173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.04516
_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 0.50000 0.50000 0.17803 1.00000
  Tm2 Tm 0.00000 0.00000 0.64839 1.00000
  Tm3 Tm 0.00000 0.00000 0.35161 1.00000
  Tm4 Tm 0.50000 0.50000 0.82197 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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