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YTm2

Alexandria ALEX

Alex-ID: agm008052166 · Space group: Cm (#8)

Basic Information

Formula
YTm2
Alex-ID
agm008052166
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
186.78
ų
Cell a
6.6296
Å
Cell b
6.6296
Å
Cell c
8.3619
Å
α angle
77.81
°
β angle
102.19
°
γ angle
148.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm2
Y
2.00 · 33.3%
Tm
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.0008
eV/atom
Corrected total energy
-30.8168
eV
Raw total energy
-30.8168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
10.5800
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_906_spg2

Decomposition

YTm2

Computed at

2025-04-14 00:47:59

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: agm008052166).

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 agm008052166
data_agm008052166
_cell_length_a     6.62960
_cell_length_b     6.62960
_cell_length_c     8.36193
_cell_angle_alpha  77.81408
_cell_angle_beta   102.18592
_cell_angle_gamma  148.60818
_cell_volume       186.77806
_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 0.00018 0.99982 0.00138 1.00000
  Y2 Y 0.33311 0.66689 0.66471 1.00000
  Tm1 Tm 0.61135 0.38865 0.72146 1.00000
  Tm2 Tm 0.94556 0.05444 0.38772 1.00000
  Tm3 Tm 0.66738 0.33262 0.33397 1.00000
  Tm4 Tm 0.27713 0.72287 0.05743 1.00000
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