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Tb2Dy3PaP6

Alexandria ALEX

Alex-ID: agm034230301 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy3PaP6
Alex-ID
agm034230301
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.87
ų
Cell a
8.9408
Å
Cell b
8.9408
Å
Cell c
8.0055
Å
α angle
77.01
°
β angle
102.99
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3PaP6
Tb
2.00 · 16.7%
Dy
3.00 · 25.0%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.5758
eV/atom
Corrected total energy
-83.9438
eV
Raw total energy
-83.9438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
3.7939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Dy5PaP6 Tb3Dy2PaP6

Computed at

2025-02-22 01:04:32

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: agm034230301).

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 agm034230301
data_agm034230301
_cell_length_a     8.94083
_cell_length_b     8.94083
_cell_length_c     8.00547
_cell_angle_alpha  77.00889
_cell_angle_beta   102.99111
_cell_angle_gamma  154.11224
_cell_volume       271.87191
_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 0.83175 0.16825 0.66953 1.00000
  Tb2 Tb 0.16825 0.83175 0.33047 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83179 0.16821 0.16246 1.00000
  Dy3 Dy 0.16821 0.83179 0.83754 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  P1 P 0.33659 0.66341 0.41798 1.00000
  P2 P 0.66633 0.33367 0.08263 1.00000
  P3 P 0.66341 0.33659 0.58202 1.00000
  P4 P 0.99973 0.00027 0.25494 1.00000
  P5 P 0.00027 0.99973 0.74506 1.00000
  P6 P 0.33367 0.66633 0.91737 1.00000
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