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TbDy3(NpP3)2

Alexandria ALEX

Alex-ID: agm044751555 · Space group: C2/m (#12)

Basic Information

Formula
TbDy3(NpP3)2
Alex-ID
agm044751555
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.17
ų
Cell a
6.9100
Å
Cell b
6.9100
Å
Cell c
6.9037
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3(NpP3)2
Tb
1.00 · 8.3%
Dy
3.00 · 25.0%
Np
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.3607
eV/atom
Corrected total energy
-93.1123
eV
Raw total energy
-93.1123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
20.0369
Total magnetisation
7.2938
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Tb3DyP4 TbDy3P4 DyNp2P3

Computed at

2025-03-02 01:34:44

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: agm044751555).

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 agm044751555
data_agm044751555
_cell_length_a     6.90997
_cell_length_b     6.90997
_cell_length_c     6.90373
_cell_angle_alpha  80.40243
_cell_angle_beta   99.59757
_cell_angle_gamma  60.00955
_cell_volume       269.16597
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.16494 0.16494 0.00000 1.00000
  Dy2 Dy 0.83506 0.83506 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.33317 0.33317 0.50000 1.00000
  Np2 Np 0.66683 0.66683 0.50000 1.00000
  P1 P 0.42077 0.91815 0.74518 1.00000
  P2 P 0.25677 0.74323 0.25389 1.00000
  P3 P 0.57923 0.08185 0.25482 1.00000
  P4 P 0.08185 0.57923 0.74518 1.00000
  P5 P 0.74323 0.25677 0.74611 1.00000
  P6 P 0.91815 0.42077 0.25482 1.00000
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