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Dy5Tm5Th2

Alexandria ALEX

Alex-ID: agm005646465 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Tm5Th2
Alex-ID
agm005646465
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.10
ų
Cell a
5.0107
Å
Cell b
10.5487
Å
Cell c
7.9008
Å
α angle
98.59
°
β angle
71.51
°
γ angle
76.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Tm5Th2
Dy
5.00 · 41.7%
Tm
5.00 · 41.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-59.8834
eV
Raw total energy
-59.8834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
16.8869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Dy5Tm Tm2Th

Computed at

2023-06-18 22:47:35.654568

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: agm005646465).

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 agm005646465
data_agm005646465
_cell_length_a     5.01073
_cell_length_b     10.54865
_cell_length_c     7.90080
_cell_angle_alpha  98.59448
_cell_angle_beta   71.51222
_cell_angle_gamma  76.26064
_cell_volume       373.09870
_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
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.66797 0.74714 0.91691 1.00000
  Dy3 Dy 0.33331 0.99898 0.33439 1.00000
  Dy4 Dy 0.66669 0.00102 0.66561 1.00000
  Dy5 Dy 0.33203 0.25286 0.08309 1.00000
  Tm1 Tm 0.66632 0.25003 0.41733 1.00000
  Tm2 Tm 0.99734 0.25317 0.75214 1.00000
  Tm3 Tm 0.00266 0.74683 0.24786 1.00000
  Tm4 Tm 0.33368 0.74997 0.58267 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33178 0.50018 0.83626 1.00000
  Th2 Th 0.66822 0.49982 0.16374 1.00000
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