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ThZr2(NpP2)3

Alexandria ALEX

Alex-ID: agm033579113 · Space group: C2/m (#12)

Basic Information

Formula
ThZr2(NpP2)3
Alex-ID
agm033579113
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.16
ų
Cell a
8.7721
Å
Cell b
8.7721
Å
Cell c
7.8365
Å
α angle
76.23
°
β angle
103.77
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZr2(NpP2)3
Th
1.00 · 8.3%
Zr
2.00 · 16.7%
Np
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-1.1553
eV/atom
Corrected total energy
-109.6642
eV
Raw total energy
-109.6641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
24.4758
Total magnetisation
11.2033
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

ZrNp2P3 Th2NpP3 ZrNpP2

Computed at

2025-01-21 19:06:10

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: agm033579113).

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 agm033579113
data_agm033579113
_cell_length_a     8.77206
_cell_length_b     8.77206
_cell_length_c     7.83653
_cell_angle_alpha  76.23210
_cell_angle_beta   103.76790
_cell_angle_gamma  154.12848
_cell_volume       255.16270
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.83225 0.16775 0.66244 1.00000
  Zr2 Zr 0.16775 0.83225 0.33756 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.16813 0.83187 0.83354 1.00000
  Np3 Np 0.83187 0.16813 0.16646 1.00000
  P1 P 0.67260 0.32740 0.58064 1.00000
  P2 P 0.66589 0.33411 0.09158 1.00000
  P3 P 0.32740 0.67260 0.41936 1.00000
  P4 P 0.00317 0.99683 0.23926 1.00000
  P5 P 0.99683 0.00317 0.76074 1.00000
  P6 P 0.33411 0.66589 0.90842 1.00000
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