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ThNp2PaAs4

Alexandria ALEX

Alex-ID: agm033345034 · Space group: I4/mmm (#139)

Basic Information

Formula
ThNp2PaAs4
Alex-ID
agm033345034
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.37
ų
Cell a
7.1933
Å
Cell b
7.1933
Å
Cell c
7.1933
Å
α angle
131.85
°
β angle
131.85
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNp2PaAs4
Th
1.00 · 12.5%
Np
2.00 · 25.0%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.9517
eV/atom
Corrected total energy
-69.0143
eV
Raw total energy
-69.0143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
20.5602
Total magnetisation
8.4005
μB

Additional Information

Prototype ID

ABC2D4_933_spg8

Decomposition

Np5Pa3As8 NpPaAs2 Th2NpAs3

Computed at

2025-02-04 07:21:57

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: agm033345034).

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 agm033345034
data_agm033345034
_cell_length_a     7.19329
_cell_length_b     7.19329
_cell_length_c     7.19329
_cell_angle_alpha  131.84975
_cell_angle_beta   131.84975
_cell_angle_gamma  70.46644
_cell_volume       202.36887
_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 0.00000 1.00000
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  Np2 Np 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.25502 0.25502 0.00000 1.00000
  As4 As 0.74498 0.74498 0.00000 1.00000
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