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DyTm2Th5

Alexandria ALEX

Alex-ID: agm003467973 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
DyTm2Th5
Alex-ID
agm003467973
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
508.78
ų
Cell a
5.0209
Å
Cell b
7.1098
Å
Cell c
14.2524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm2Th5
Dy
2.00 · 12.5%
Tm
4.00 · 25.0%
Th
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
0.0493
eV/atom
Corrected total energy
-100.5291
eV
Raw total energy
-100.5291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

DyTh4 Tm2Th

Computed at

2022-02-20 13:58:19.469239

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: agm003467973).

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 agm003467973
data_agm003467973
_cell_length_a     5.02090
_cell_length_b     7.10981
_cell_length_c     14.25237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.77652
_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 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.25108 0.62579 1.00000
  Tm2 Tm 0.50000 0.74892 0.37421 1.00000
  Tm3 Tm 0.50000 0.24892 0.12579 1.00000
  Tm4 Tm 0.50000 0.75108 0.87421 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.49965 0.74968 1.00000
  Th4 Th 0.00000 0.50035 0.25032 1.00000
  Th5 Th 0.00000 0.00035 0.24968 1.00000
  Th6 Th 0.00000 0.99965 0.75032 1.00000
  Th7 Th 0.50000 0.24651 0.87315 1.00000
  Th8 Th 0.50000 0.75349 0.12685 1.00000
  Th9 Th 0.50000 0.25349 0.37315 1.00000
  Th10 Th 0.50000 0.74651 0.62685 1.00000
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