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Np2Sc5Tl2

Alexandria ALEX

Alex-ID: agm010016111 · Space group: C2/m (#12)

Basic Information

Formula
Np2Sc5Tl2
Alex-ID
agm010016111
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.27
ų
Cell a
4.3097
Å
Cell b
5.3467
Å
Cell c
10.4511
Å
α angle
111.72
°
β angle
78.09
°
γ angle
113.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Sc5Tl2
Np
2.00 · 22.2%
Sc
5.00 · 55.6%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-0.0020
eV/atom
Corrected total energy
-62.2893
eV
Raw total energy
-62.2893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.0670
Total magnetisation
1.9704
μB

Additional Information

Prototype ID

A2B2C5_491_spg2

Decomposition

Sc2Tl Np Sc

Computed at

2024-04-06 14:58:18

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: agm010016111).

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 agm010016111
data_agm010016111
_cell_length_a     4.30968
_cell_length_b     5.34668
_cell_length_c     10.45105
_cell_angle_alpha  111.72297
_cell_angle_beta   78.08975
_cell_angle_gamma  113.77364
_cell_volume       204.26911
_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 0.29386 0.11893 0.53128 1.00000
  Np2 Np 0.70614 0.88107 0.46872 1.00000
  Sc1 Sc 0.67034 0.12749 0.78684 1.00000
  Sc2 Sc 0.32966 0.87251 0.21316 1.00000
  Sc3 Sc 0.98976 0.63103 0.65148 1.00000
  Sc4 Sc 0.01024 0.36897 0.34852 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.64813 0.43301 0.13688 1.00000
  Tl2 Tl 0.35187 0.56699 0.86312 1.00000
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