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HEAS Data Platform · Materials Science Database

Y2Tm4Th5

Alexandria ALEX

Alex-ID: agm005677745 · Space group: C2/m (#12)

Basic Information

Formula
Y2Tm4Th5
Alex-ID
agm005677745
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.67
ų
Cell a
3.5649
Å
Cell b
8.6469
Å
Cell c
11.8084
Å
α angle
104.76
°
β angle
98.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm4Th5
Y
2.00 · 18.2%
Tm
4.00 · 36.4%
Th
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-67.5800
eV
Raw total energy
-67.5800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
16.3774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

YTmTh2 Tm2Th

Computed at

2023-06-22 18:59:36.104026

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: agm005677745).

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 agm005677745
data_agm005677745
_cell_length_a     3.56486
_cell_length_b     8.64691
_cell_length_c     11.80838
_cell_angle_alpha  104.75759
_cell_angle_beta   98.68172
_cell_angle_gamma  89.99997
_cell_volume       347.67147
_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 0.59117 0.73144 0.18233 1.00000
  Y2 Y 0.40883 0.26856 0.81767 1.00000
  Tm1 Tm 0.68261 0.45227 0.36523 1.00000
  Tm2 Tm 0.04558 0.35736 0.09116 1.00000
  Tm3 Tm 0.31739 0.54773 0.63477 1.00000
  Tm4 Tm 0.95442 0.64264 0.90884 1.00000
  Th1 Th 0.13647 0.09177 0.27294 1.00000
  Th2 Th 0.86353 0.90823 0.72706 1.00000
  Th3 Th 0.22794 0.82092 0.45589 1.00000
  Th4 Th 0.50000 0.00000 0.00000 1.00000
  Th5 Th 0.77206 0.17908 0.54411 1.00000
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