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NpTcAs4

Alexandria ALEX

Alex-ID: agm003746059 · Space group: P2_1/c (#14)

Basic Information

Formula
NpTcAs4
Alex-ID
agm003746059
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
258.35
ų
Cell a
6.0956
Å
Cell b
6.7179
Å
Cell c
6.6821
Å
α angle
90.00
°
β angle
70.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTcAs4
Np
2.00 · 16.7%
Tc
2.00 · 16.7%
As
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3317
eV/atom
Formation energy
-0.0645
eV/atom
Corrected total energy
-84.5834
eV
Raw total energy
-84.5834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
24.1442
Total magnetisation
7.8465
μB

Additional Information

Prototype ID

ABC4_1232_spg14

Decomposition

NpAs2 Tc2As3 As

Computed at

2022-04-18 07:06:31.892548

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: agm003746059).

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 agm003746059
data_agm003746059
_cell_length_a     6.09559
_cell_length_b     6.71793
_cell_length_c     6.68207
_cell_angle_alpha  90.00000
_cell_angle_beta   70.76049
_cell_angle_gamma  90.00000
_cell_volume       258.34660
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  As1 As 0.98654 0.60766 0.15024 1.00000
  As2 As 0.51346 0.10766 0.84976 1.00000
  As3 As 0.39521 0.35783 0.44276 1.00000
  As4 As 0.10479 0.85783 0.55724 1.00000
  As5 As 0.01346 0.39234 0.84976 1.00000
  As6 As 0.48654 0.89234 0.15024 1.00000
  As7 As 0.60479 0.64217 0.55724 1.00000
  As8 As 0.89521 0.14217 0.44276 1.00000
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