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TbSm2NpSb4

Alexandria ALEX

Alex-ID: agm004843501 · Space group: P2/m (#10)

Basic Information

Formula
TbSm2NpSb4
Alex-ID
agm004843501
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
246.97
ų
Cell a
4.4325
Å
Cell b
7.6810
Å
Cell c
7.6861
Å
α angle
109.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2NpSb4
Tb
1.00 · 12.5%
Sm
2.00 · 25.0%
Np
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.9155
eV/atom
Corrected total energy
-50.8336
eV
Raw total energy
-50.8336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.7605
Total magnetisation
3.8916
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tb3SmSb4 Np4Sb5 TbSm3Sb4 Np2Sb

Computed at

2023-01-28 22:08:35.799299

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: agm004843501).

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 agm004843501
data_agm004843501
_cell_length_a     4.43249
_cell_length_b     7.68104
_cell_length_c     7.68609
_cell_angle_alpha  109.30501
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.96793
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.24819 0.24514 1.00000
  Sb2 Sb 0.50000 0.75181 0.75486 1.00000
  Sb3 Sb 0.00000 0.25069 0.75527 1.00000
  Sb4 Sb 0.00000 0.74931 0.24473 1.00000
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