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Tm3Th2NpSb6

Alexandria ALEX

Alex-ID: agm044972727 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Th2NpSb6
Alex-ID
agm044972727
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.27
ų
Cell a
7.6499
Å
Cell b
7.6499
Å
Cell c
7.6107
Å
α angle
80.36
°
β angle
99.64
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Th2NpSb6
Tm
3.00 · 25.0%
Th
2.00 · 16.7%
Np
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.8735
eV/atom
Corrected total energy
-76.4162
eV
Raw total energy
-76.4162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.9604
Total magnetisation
-4.3221
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Np2Sb Th3Sb4 TmSb Np

Computed at

2025-02-28 19:24:27

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: agm044972727).

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 agm044972727
data_agm044972727
_cell_length_a     7.64989
_cell_length_b     7.64989
_cell_length_c     7.61071
_cell_angle_alpha  80.36069
_cell_angle_beta   99.63931
_cell_angle_gamma  59.96136
_cell_volume       363.27383
_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
  Tm1 Tm 0.16872 0.16872 0.50000 1.00000
  Tm2 Tm 0.83128 0.83128 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.33401 0.33401 0.00000 1.00000
  Th2 Th 0.66599 0.66599 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.41643 0.91350 0.26012 1.00000
  Sb2 Sb 0.24243 0.75757 0.73818 1.00000
  Sb3 Sb 0.58357 0.08650 0.73988 1.00000
  Sb4 Sb 0.08650 0.58357 0.26012 1.00000
  Sb5 Sb 0.75757 0.24243 0.26182 1.00000
  Sb6 Sb 0.91350 0.41643 0.73988 1.00000
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