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DyThP2

Alexandria ALEX

Alex-ID: agm034119071 · Space group: C2/m (#12)

Basic Information

Formula
DyThP2
Alex-ID
agm034119071
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.53
ų
Cell a
9.1298
Å
Cell b
9.1298
Å
Cell c
8.1330
Å
α angle
76.89
°
β angle
103.11
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyThP2
Dy
3.00 · 25.0%
Th
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.5852
eV/atom
Corrected total energy
-87.5603
eV
Raw total energy
-87.5603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

DyTh4P5 Dy3ThP4

Computed at

2025-04-01 15:11:05

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: agm034119071).

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 agm034119071
data_agm034119071
_cell_length_a     9.12980
_cell_length_b     9.12980
_cell_length_c     8.13303
_cell_angle_alpha  76.89290
_cell_angle_beta   103.10710
_cell_angle_gamma  154.14444
_cell_volume       287.52791
_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 0.83226 0.16774 0.66363 1.00000
  Dy2 Dy 0.16774 0.83226 0.33637 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.16556 0.83444 0.82819 1.00000
  Th3 Th 0.83444 0.16556 0.17181 1.00000
  P1 P 0.66630 0.33370 0.57768 1.00000
  P2 P 0.66718 0.33282 0.08808 1.00000
  P3 P 0.33370 0.66630 0.42232 1.00000
  P4 P 0.00237 0.99763 0.25631 1.00000
  P5 P 0.99763 0.00237 0.74369 1.00000
  P6 P 0.33282 0.66718 0.91192 1.00000
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