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Th2Zr2Np5

Alexandria ALEX

Alex-ID: agm010055183 · Space group: P-1 (#2)

Basic Information

Formula
Th2Zr2Np5
Alex-ID
agm010055183
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.32
ų
Cell a
3.4174
Å
Cell b
5.1890
Å
Cell c
12.4231
Å
α angle
94.74
°
β angle
99.82
°
γ angle
88.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zr2Np5
Th
2.00 · 22.2%
Zr
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2634
eV/atom
Formation energy
0.2634
eV/atom
Corrected total energy
-94.2744
eV
Raw total energy
-94.2744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
23.3626
Total magnetisation
1.0734
μB

Additional Information

Prototype ID

A2B2C5_576_spg65

Decomposition

Th Zr Np

Computed at

2024-04-21 07:47:29.185761

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: agm010055183).

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 agm010055183
data_agm010055183
_cell_length_a     3.41741
_cell_length_b     5.18902
_cell_length_c     12.42314
_cell_angle_alpha  94.73709
_cell_angle_beta   99.82159
_cell_angle_gamma  88.55425
_cell_volume       216.31536
_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 0.78362 0.53445 0.64523 1.00000
  Th2 Th 0.21638 0.46555 0.35477 1.00000
  Zr1 Zr 0.21289 0.07349 0.80656 1.00000
  Zr2 Zr 0.78711 0.92651 0.19344 1.00000
  Np1 Np 0.28091 0.42452 0.06099 1.00000
  Np2 Np 0.71909 0.57548 0.93901 1.00000
  Np3 Np 0.29179 0.01933 0.56782 1.00000
  Np4 Np 0.70821 0.98067 0.43218 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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