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Th2NpIn9

Alexandria ALEX

Alex-ID: agm044189237 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Th2NpIn9
Alex-ID
agm044189237
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
313.36
ų
Cell a
4.7082
Å
Cell b
4.7082
Å
Cell c
14.1362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2NpIn9
Th
2.00 · 16.7%
Np
1.00 · 8.3%
In
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.2110
eV/atom
Corrected total energy
-55.2446
eV
Raw total energy
-55.2445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
15.9533
Total magnetisation
4.4434
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

ThIn3 In Np

Computed at

2024-12-10 23:44:45

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: agm044189237).

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 agm044189237
data_agm044189237
_cell_length_a     4.70820
_cell_length_b     4.70820
_cell_length_c     14.13624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.36040
_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
  Th1 Th 0.00000 0.00000 0.33151 1.00000
  Th2 Th 0.00000 0.00000 0.66849 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.33070 1.00000
  In3 In 0.50000 0.50000 0.66930 1.00000
  In4 In 0.50000 0.00000 0.16096 1.00000
  In5 In 0.50000 0.00000 0.50000 1.00000
  In6 In 0.50000 0.00000 0.83904 1.00000
  In7 In 0.00000 0.50000 0.16096 1.00000
  In8 In 0.00000 0.50000 0.50000 1.00000
  In9 In 0.00000 0.50000 0.83904 1.00000
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