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TbNd2PaSb5

Alexandria ALEX

Alex-ID: agm005174802 · Space group: P4/mmm (#123)

Basic Information

Formula
TbNd2PaSb5
Alex-ID
agm005174802
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
350.02
ų
Cell a
5.4797
Å
Cell b
5.4797
Å
Cell c
11.6568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2PaSb5
Tb
1.00 · 11.1%
Nd
2.00 · 22.2%
Pa
1.00 · 11.1%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7546
eV/atom
Formation energy
-0.2029
eV/atom
Corrected total energy
-46.1141
eV
Raw total energy
-46.1141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4375
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

TbSb NdSb PaSb2

Computed at

2023-01-19 13:54:17.442169

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: agm005174802).

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 agm005174802
data_agm005174802
_cell_length_a     5.47968
_cell_length_b     5.47968
_cell_length_c     11.65676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.01569
_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 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.27588 1.00000
  Nd2 Nd 0.50000 0.50000 0.72412 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.75306 1.00000
  Sb4 Sb 0.00000 0.00000 0.24694 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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