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La2ThNpAs4

Alexandria ALEX

Alex-ID: agm028099701 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2ThNpAs4
Alex-ID
agm028099701
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.97
ų
Cell a
7.4128
Å
Cell b
7.4128
Å
Cell c
7.4128
Å
α angle
131.77
°
β angle
131.77
°
γ angle
70.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ThNpAs4
La
2.00 · 25.0%
Th
1.00 · 12.5%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-1.2876
eV/atom
Corrected total energy
-59.1172
eV
Raw total energy
-59.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
13.6919
Total magnetisation
4.1850
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

La2ThAs3 NpAs

Computed at

2025-06-30 18:40:37

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: agm028099701).

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 agm028099701
data_agm028099701
_cell_length_a     7.41283
_cell_length_b     7.41283
_cell_length_c     7.41283
_cell_angle_alpha  131.77217
_cell_angle_beta   131.77217
_cell_angle_gamma  70.58911
_cell_volume       221.97311
_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
  La1 La 0.25000 0.75000 0.50000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.74769 0.74769 0.00000 1.00000
  As4 As 0.25231 0.25231 0.00000 1.00000
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