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HEAS Data Platform · Materials Science Database

Y5Tm2Th5

Alexandria ALEX

Alex-ID: agm005663550 · Space group: C2/m (#12)

Basic Information

Formula
Y5Tm2Th5
Alex-ID
agm005663550
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.33
ų
Cell a
5.0467
Å
Cell b
7.9293
Å
Cell c
10.7392
Å
α angle
72.73
°
β angle
76.41
°
γ angle
71.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Tm2Th5
Y
5.00 · 41.7%
Tm
2.00 · 16.7%
Th
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
0.0511
eV/atom
Corrected total energy
-77.7574
eV
Raw total energy
-77.7574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Y5Tm YTmTh2 Y2Th

Computed at

2023-06-19 13:58:36.075641

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: agm005663550).

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 agm005663550
data_agm005663550
_cell_length_a     5.04670
_cell_length_b     7.92932
_cell_length_c     10.73920
_cell_angle_alpha  72.73129
_cell_angle_beta   76.41035
_cell_angle_gamma  71.44405
_cell_volume       384.33010
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33202 0.33215 0.00382 1.00000
  Y3 Y 0.41657 0.91880 0.24805 1.00000
  Y4 Y 0.58343 0.08120 0.75195 1.00000
  Y5 Y 0.66798 0.66785 0.99618 1.00000
  Tm1 Tm 0.91647 0.41680 0.75026 1.00000
  Tm2 Tm 0.08353 0.58320 0.24974 1.00000
  Th1 Th 0.83062 0.83486 0.50390 1.00000
  Th2 Th 0.25089 0.75304 0.74517 1.00000
  Th3 Th 0.74911 0.24696 0.25483 1.00000
  Th4 Th 0.16938 0.16514 0.49610 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
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