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YTm3

Alexandria ALEX

Alex-ID: agm017277438 · Space group: P1 (#1)

Basic Information

Formula
YTm3
Alex-ID
agm017277438
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
371.24
ų
Cell a
6.6183
Å
Cell b
7.1741
Å
Cell c
8.3282
Å
α angle
89.97
°
β angle
102.27
°
γ angle
105.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm3
Y
3.00 · 25.0%
Tm
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.0001
eV/atom
Corrected total energy
-59.6339
eV
Raw total energy
-59.6339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
21.2781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4419_spg12

Decomposition

YTm7 YTm2

Computed at

2025-02-22 13:36:03

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: agm017277438).

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 agm017277438
data_agm017277438
_cell_length_a     6.61833
_cell_length_b     7.17407
_cell_length_c     8.32820
_cell_angle_alpha  89.96856
_cell_angle_beta   102.26606
_cell_angle_gamma  105.73303
_cell_volume       371.23777
_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 0.55356 0.51186 0.80458 1.00000
  Y2 Y 0.21882 0.17620 0.47235 1.00000
  Y3 Y 0.44217 0.48424 0.19482 1.00000
  Tm1 Tm 0.10860 0.65123 0.85963 1.00000
  Tm2 Tm 0.55223 0.01088 0.80641 1.00000
  Tm3 Tm 0.10546 0.14849 0.86190 1.00000
  Tm4 Tm 0.77688 0.31631 0.52804 1.00000
  Tm5 Tm 0.21731 0.67914 0.47135 1.00000
  Tm6 Tm 0.88865 0.84529 0.13835 1.00000
  Tm7 Tm 0.88631 0.34482 0.13832 1.00000
  Tm8 Tm 0.44426 0.98358 0.19325 1.00000
  Tm9 Tm 0.77373 0.81764 0.52756 1.00000
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