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Tb3Dy2NpP6

Alexandria ALEX

Alex-ID: agm036620829 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Dy2NpP6
Alex-ID
agm036620829
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.44
ų
Cell a
6.9350
Å
Cell b
6.9350
Å
Cell c
6.9368
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2NpP6
Tb
3.00 · 25.0%
Dy
2.00 · 16.7%
Np
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.4841
eV/atom
Corrected total energy
-86.3134
eV
Raw total energy
-86.3134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
11.7180
Total magnetisation
3.5413
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Tb3DyP4 TbDy3P4 DyNp2P3

Computed at

2025-03-12 22:59:01

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: agm036620829).

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 agm036620829
data_agm036620829
_cell_length_a     6.93503
_cell_length_b     6.93503
_cell_length_c     6.93677
_cell_angle_alpha  80.41440
_cell_angle_beta   99.58560
_cell_angle_gamma  60.00444
_cell_volume       272.44479
_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 0.16796 0.16796 0.50000 1.00000
  Tb2 Tb 0.83204 0.83204 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33370 0.33370 0.00000 1.00000
  Dy2 Dy 0.66630 0.66630 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  P1 P 0.41017 0.91802 0.24614 1.00000
  P2 P 0.24612 0.75388 0.75457 1.00000
  P3 P 0.58983 0.08198 0.75386 1.00000
  P4 P 0.08198 0.58983 0.24614 1.00000
  P5 P 0.75388 0.24612 0.24543 1.00000
  P6 P 0.91802 0.41017 0.75386 1.00000
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