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Th2NpP3

Alexandria ALEX

Alex-ID: agm005658672 · Space group: I4/mmm (#139)

Basic Information

Formula
Th2NpP3
Alex-ID
agm005658672
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.95
ų
Cell a
4.0963
Å
Cell b
4.0963
Å
Cell c
9.1682
Å
α angle
102.92
°
β angle
102.92
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2NpP3
Th
2.00 · 33.3%
Np
1.00 · 16.7%
P
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.3126
eV/atom
Corrected total energy
-51.8905
eV
Raw total energy
-51.8905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.2243
Total magnetisation
4.0131
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Th2NpP3

Computed at

2023-08-29 20:02:30.702674

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: agm005658672).

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 agm005658672
data_agm005658672
_cell_length_a     4.09631
_cell_length_b     4.09632
_cell_length_c     9.16819
_cell_angle_alpha  102.91646
_cell_angle_beta   102.91656
_cell_angle_gamma  89.99407
_cell_volume       145.95208
_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 0.10016 0.10145 0.20571 1.00000
  Th2 Th 0.76841 0.76971 0.54221 1.00000
  Np1 Np 0.43410 0.43589 0.87395 1.00000
  P1 P 0.93407 0.93594 0.87396 1.00000
  P2 P 0.26997 0.27124 0.54531 1.00000
  P3 P 0.59863 0.59989 0.20261 1.00000
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