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Y3Tm

Alexandria ALEX

Alex-ID: agm030282983 · Space group: P1 (#1)

Basic Information

Formula
Y3Tm
Alex-ID
agm030282983
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
513.20
ų
Cell a
6.6975
Å
Cell b
7.2534
Å
Cell c
11.1264
Å
α angle
80.62
°
β angle
85.86
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm
Y
12.00 · 75.0%
Tm
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-95.4528
eV
Raw total energy
-95.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
29.2413
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB3_5620_spg12

Decomposition

Y5Tm YTm2

Computed at

2025-02-28 22:21:34

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: agm030282983).

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 agm030282983
data_agm030282983
_cell_length_a     6.69750
_cell_length_b     7.25342
_cell_length_c     11.12643
_cell_angle_alpha  80.62217
_cell_angle_beta   85.85762
_cell_angle_gamma  74.31193
_cell_volume       513.20337
_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 0.51963 0.43764 0.97983 1.00000
  Y2 Y 0.02304 0.43657 0.48074 1.00000
  Y3 Y 0.97644 0.56400 0.02052 1.00000
  Y4 Y 0.97884 0.06194 0.02001 1.00000
  Y5 Y 0.76850 0.18795 0.72732 1.00000
  Y6 Y 0.76824 0.68917 0.72736 1.00000
  Y7 Y 0.27116 0.18664 0.22992 1.00000
  Y8 Y 0.27094 0.68798 0.22984 1.00000
  Y9 Y 0.73048 0.31067 0.27395 1.00000
  Y10 Y 0.23061 0.31150 0.77039 1.00000
  Y11 Y 0.73007 0.81265 0.27237 1.00000
  Y12 Y 0.23010 0.81344 0.76886 1.00000
  Tm1 Tm 0.02337 0.93663 0.48010 1.00000
  Tm2 Tm 0.52009 0.93773 0.97915 1.00000
  Tm3 Tm 0.48035 0.06155 0.51962 1.00000
  Tm4 Tm 0.47811 0.56396 0.52002 1.00000
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