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YTmAl

Alexandria ALEX

Alex-ID: agm070374237 · Space group: Pnma (#62)

Basic Information

Formula
YTmAl
Alex-ID
agm070374237
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
312.53
ų
Cell a
5.0457
Å
Cell b
6.5812
Å
Cell c
9.4116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmAl
Y
4.00 · 33.3%
Tm
4.00 · 33.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.3031
eV/atom
Corrected total energy
-62.3580
eV
Raw total energy
-62.3580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.5622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

YTmAl

Computed at

2024-07-14 23:50:55.197315

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: agm070374237).

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 agm070374237
data_agm070374237
_cell_length_a     5.04574
_cell_length_b     6.58118
_cell_length_c     9.41157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.52912
_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 0.25000 0.53262 0.79388 1.00000
  Y2 Y 0.25000 0.03262 0.70612 1.00000
  Y3 Y 0.75000 0.46738 0.20612 1.00000
  Y4 Y 0.75000 0.96738 0.29388 1.00000
  Tm1 Tm 0.25000 0.67927 0.43088 1.00000
  Tm2 Tm 0.75000 0.32073 0.56912 1.00000
  Tm3 Tm 0.75000 0.82073 0.93088 1.00000
  Tm4 Tm 0.25000 0.17927 0.06912 1.00000
  Al1 Al 0.25000 0.21056 0.39284 1.00000
  Al2 Al 0.75000 0.78944 0.60716 1.00000
  Al3 Al 0.25000 0.71056 0.10716 1.00000
  Al4 Al 0.75000 0.28944 0.89284 1.00000
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