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TbDy2P3

Alexandria ALEX

Alex-ID: agm019299259 · Space group: C2/m (#12)

Basic Information

Formula
TbDy2P3
Alex-ID
agm019299259
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.42
ų
Cell a
6.9520
Å
Cell b
6.9520
Å
Cell c
6.9522
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2P3
Tb
2.00 · 16.7%
Dy
4.00 · 33.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.6132
eV/atom
Corrected total energy
-79.4976
eV
Raw total energy
-79.4976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3765
eV
DOS at Fermi level
1.6616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Tb3DyP4 TbDy3P4

Computed at

2025-02-06 08:31:35

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: agm019299259).

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 agm019299259
data_agm019299259
_cell_length_a     6.95195
_cell_length_b     6.95195
_cell_length_c     6.95215
_cell_angle_alpha  80.41559
_cell_angle_beta   99.58441
_cell_angle_gamma  60.01486
_cell_volume       274.42176
_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
  Tb1 Tb 0.66663 0.66663 0.50000 1.00000
  Tb2 Tb 0.33337 0.33337 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.83324 0.83324 0.00000 1.00000
  Dy4 Dy 0.16676 0.16676 0.00000 1.00000
  P1 P 0.75094 0.24906 0.75089 1.00000
  P2 P 0.24906 0.75094 0.24911 1.00000
  P3 P 0.08364 0.58369 0.75088 1.00000
  P4 P 0.41631 0.91636 0.75088 1.00000
  P5 P 0.58369 0.08364 0.24912 1.00000
  P6 P 0.91636 0.41631 0.24912 1.00000
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