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DyTh2P3

Alexandria ALEX

Alex-ID: agm005658683 · Space group: Immm (#71)

Basic Information

Formula
DyTh2P3
Alex-ID
agm005658683
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.37
ų
Cell a
4.0962
Å
Cell b
5.8025
Å
Cell c
7.1089
Å
α angle
114.09
°
β angle
106.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTh2P3
Dy
1.00 · 16.7%
Th
2.00 · 33.3%
P
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.5708
eV/atom
Corrected total energy
-45.1029
eV
Raw total energy
-45.1029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
2.3627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

DyTh4P5 Dy3ThP4

Computed at

2023-08-24 08:00:42.048273

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: agm005658683).

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 agm005658683
data_agm005658683
_cell_length_a     4.09616
_cell_length_b     5.80251
_cell_length_c     7.10891
_cell_angle_alpha  114.08646
_cell_angle_beta   106.74425
_cell_angle_gamma  89.99999
_cell_volume       146.37053
_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 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.83351 0.83351 0.16701 1.00000
  Th2 Th 0.16649 0.16649 0.83299 1.00000
  P1 P 0.83706 0.33706 0.17412 1.00000
  P2 P 0.16294 0.66294 0.82588 1.00000
  P3 P 0.50000 0.00000 0.50000 1.00000
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