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YTm3

Alexandria ALEX

Alex-ID: agm014894537 · Space group: Pm (#6)

Basic Information

Formula
YTm3
Alex-ID
agm014894537
Elements
2
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
367.31
ų
Cell a
8.6947
Å
Cell b
3.5432
Å
Cell c
12.2686
Å
α angle
90.00
°
β angle
103.63
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
0.0030
eV/atom
Corrected total energy
-59.5963
eV
Raw total energy
-59.5963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
17.3996
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3_5121_spg6

Decomposition

YTm7 YTm2

Computed at

2025-01-19 13:43:53

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: agm014894537).

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 agm014894537
data_agm014894537
_cell_length_a     8.69468
_cell_length_b     3.54323
_cell_length_c     12.26858
_cell_angle_alpha  90.00000
_cell_angle_beta   103.63125
_cell_angle_gamma  90.00000
_cell_volume       367.31469
_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 0.00244 0.00000 0.12686 1.00000
  Y2 Y 0.66543 0.00000 0.73584 1.00000
  Y3 Y 0.00524 0.50000 0.87497 1.00000
  Tm1 Tm 0.33935 0.00000 0.01555 1.00000
  Tm2 Tm 0.00299 0.50000 0.37652 1.00000
  Tm3 Tm 0.66852 0.00000 0.23702 1.00000
  Tm4 Tm 0.66779 0.50000 0.48497 1.00000
  Tm5 Tm 0.33676 0.00000 0.51315 1.00000
  Tm6 Tm 0.33456 0.50000 0.76362 1.00000
  Tm7 Tm 0.66591 0.50000 0.98688 1.00000
  Tm8 Tm 0.00240 0.00000 0.62315 1.00000
  Tm9 Tm 0.33892 0.50000 0.26490 1.00000
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