Navigation

HEAS Data Platform · Materials Science Database

Dy3PaTc2

Alexandria ALEX

Alex-ID: agm005692970 · Space group: C2/m (#12)

Basic Information

Formula
Dy3PaTc2
Alex-ID
agm005692970
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.37
ų
Cell a
3.7304
Å
Cell b
8.8517
Å
Cell c
9.8924
Å
α angle
79.81
°
β angle
79.13
°
γ angle
77.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3PaTc2
Dy
6.00 · 50.0%
Pa
2.00 · 16.7%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-88.1475
eV
Raw total energy
-88.1475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
13.4629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3074_spg12

Decomposition

Dy2PaTc2 Dy

Computed at

2023-08-25 06:14:58.581749

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: agm005692970).

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 agm005692970
data_agm005692970
_cell_length_a     3.73042
_cell_length_b     8.85170
_cell_length_c     9.89237
_cell_angle_alpha  79.81415
_cell_angle_beta   79.13182
_cell_angle_gamma  77.83560
_cell_volume       310.37464
_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 0.04546 0.18069 0.72839 1.00000
  Dy2 Dy 0.95454 0.81931 0.27161 1.00000
  Dy3 Dy 0.61899 0.79855 0.96348 1.00000
  Dy4 Dy 0.38101 0.20145 0.03652 1.00000
  Dy5 Dy 0.76027 0.86821 0.61125 1.00000
  Dy6 Dy 0.23973 0.13179 0.38875 1.00000
  Pa1 Pa 0.36357 0.53466 0.73819 1.00000
  Pa2 Pa 0.63643 0.46534 0.26181 1.00000
  Tc1 Tc 0.82269 0.43875 0.91586 1.00000
  Tc2 Tc 0.17731 0.56125 0.08414 1.00000
  Tc3 Tc 0.57949 0.33926 0.50175 1.00000
  Tc4 Tc 0.42051 0.66074 0.49825 1.00000
Get direct link