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HEAS Data Platform · Materials Science Database

YTm4Al15

Alexandria ALEX

Alex-ID: agm054238043 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YTm4Al15
Alex-ID
agm054238043
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
380.02
ų
Cell a
4.2243
Å
Cell b
4.2243
Å
Cell c
21.2966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm4Al15
Y
1.00 · 5.0%
Tm
4.00 · 20.0%
Al
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.4104
eV/atom
Corrected total energy
-88.7403
eV
Raw total energy
-88.7403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.8834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

TmAl3 YAl3

Computed at

2024-10-26 08:19:04.940222

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: agm054238043).

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 agm054238043
data_agm054238043
_cell_length_a     4.22425
_cell_length_b     4.22425
_cell_length_c     21.29662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.02318
_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 0.00000 0.00000 0.20128 1.00000
  Tm2 Tm 0.00000 0.00000 0.40028 1.00000
  Tm3 Tm 0.00000 0.00000 0.59972 1.00000
  Tm4 Tm 0.00000 0.00000 0.79872 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.20091 1.00000
  Al3 Al 0.50000 0.50000 0.40052 1.00000
  Al4 Al 0.50000 0.50000 0.59948 1.00000
  Al5 Al 0.50000 0.50000 0.79909 1.00000
  Al6 Al 0.50000 0.00000 0.10159 1.00000
  Al7 Al 0.50000 0.00000 0.30085 1.00000
  Al8 Al 0.50000 0.00000 0.50000 1.00000
  Al9 Al 0.50000 0.00000 0.69915 1.00000
  Al10 Al 0.50000 0.00000 0.89841 1.00000
  Al11 Al 0.00000 0.50000 0.10159 1.00000
  Al12 Al 0.00000 0.50000 0.30085 1.00000
  Al13 Al 0.00000 0.50000 0.50000 1.00000
  Al14 Al 0.00000 0.50000 0.69915 1.00000
  Al15 Al 0.00000 0.50000 0.89841 1.00000
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