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HEAS Data Platform · Materials Science Database

YTm7Tl4

Alexandria ALEX

Alex-ID: agm003665166 · Space group: C2/m (#12)

Basic Information

Formula
YTm7Tl4
Alex-ID
agm003665166
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.53
ų
Cell a
5.7123
Å
Cell b
9.0333
Å
Cell c
7.9457
Å
α angle
69.37
°
β angle
68.93
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm7Tl4
Y
1.00 · 8.3%
Tm
7.00 · 58.3%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2907
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-46.9588
eV
Raw total energy
-46.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
12.7282
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Y3Tm2Tl3 Tm5Tl3 Tm

Computed at

2022-04-20 19:29:27.468346

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: agm003665166).

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 agm003665166
data_agm003665166
_cell_length_a     5.71230
_cell_length_b     9.03328
_cell_length_c     7.94573
_cell_angle_alpha  69.36832
_cell_angle_beta   68.93312
_cell_angle_gamma  71.56788
_cell_volume       349.53075
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.79460 0.87879 0.53200 1.00000
  Tm2 Tm 0.20540 0.12121 0.46800 1.00000
  Tm3 Tm 0.06933 0.59016 0.27118 1.00000
  Tm4 Tm 0.93067 0.40984 0.72882 1.00000
  Tm5 Tm 0.25710 0.69667 0.78913 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.74290 0.30333 0.21087 1.00000
  Tl1 Tl 0.54923 0.28688 0.61465 1.00000
  Tl2 Tl 0.45077 0.71312 0.38535 1.00000
  Tl3 Tl 0.68473 0.66187 0.96867 1.00000
  Tl4 Tl 0.31527 0.33813 0.03133 1.00000
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