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TbNp(ScAs2)2

Alexandria ALEX

Alex-ID: agm004837892 · Space group: P2/m (#10)

Basic Information

Formula
TbNp(ScAs2)2
Alex-ID
agm004837892
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
180.96
ų
Cell a
3.9989
Å
Cell b
6.9442
Å
Cell c
6.9083
Å
α angle
109.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNp(ScAs2)2
Tb
1.00 · 12.5%
Np
1.00 · 12.5%
Sc
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-1.2281
eV/atom
Corrected total energy
-58.6593
eV
Raw total energy
-58.6593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.6308
Total magnetisation
3.7453
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NpAs TbAs ScAs

Computed at

2022-07-19 18:22:33.649050

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: agm004837892).

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 agm004837892
data_agm004837892
_cell_length_a     3.99891
_cell_length_b     6.94418
_cell_length_c     6.90828
_cell_angle_alpha  109.38608
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.96048
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.25778 0.26414 1.00000
  As2 As 0.50000 0.74222 0.73586 1.00000
  As3 As 0.00000 0.24682 0.73553 1.00000
  As4 As 0.00000 0.75318 0.26447 1.00000
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