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DyY5Tm2Th

Alexandria ALEX

Alex-ID: agm005154353 · Space group: Cmc2_1 (#36)

Basic Information

Formula
DyY5Tm2Th
Alex-ID
agm005154353
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
590.10
ų
Cell a
5.7169
Å
Cell b
11.0211
Å
Cell c
9.6977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY5Tm2Th
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Tm
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
0.1597
eV/atom
Corrected total energy
-103.6941
eV
Raw total energy
-103.6941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
25.4138
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Dy5Y Y5Tm YTmTh2 Tm2Th

Computed at

2023-01-19 16:47:22.181296

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: agm005154353).

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 agm005154353
data_agm005154353
_cell_length_a     5.71686
_cell_length_b     11.02109
_cell_length_c     9.69768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.03209
_cell_volume       590.10336
_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 0.59714 0.19427 0.92674 1.00000
  Dy2 Dy 0.40286 0.80573 0.42674 1.00000
  Y1 Y 0.38961 0.77923 0.03961 1.00000
  Y2 Y 0.73339 0.46678 0.83454 1.00000
  Y3 Y 0.47222 0.94444 0.74414 1.00000
  Y4 Y 0.30440 0.60879 0.71030 1.00000
  Y5 Y 0.98603 0.97206 0.51296 1.00000
  Y6 Y 0.61039 0.22077 0.53961 1.00000
  Y7 Y 0.26661 0.53322 0.33454 1.00000
  Y8 Y 0.52778 0.05556 0.24414 1.00000
  Y9 Y 0.69560 0.39121 0.21030 1.00000
  Y10 Y 0.01397 0.02794 0.01296 1.00000
  Tm1 Tm 0.88767 0.77533 0.82204 1.00000
  Tm2 Tm 0.12884 0.25768 0.71113 1.00000
  Tm3 Tm 0.11233 0.22467 0.32204 1.00000
  Tm4 Tm 0.87116 0.74232 0.21113 1.00000
  Th1 Th 0.81227 0.62454 0.52252 1.00000
  Th2 Th 0.18773 0.37546 0.02252 1.00000
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