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Sr2Th7Np

Alexandria ALEX

Alex-ID: agm012707835 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Th7Np
Alex-ID
agm012707835
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.65
ų
Cell a
9.7309
Å
Cell b
9.7309
Å
Cell c
10.2489
Å
α angle
75.50
°
β angle
75.50
°
γ angle
21.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Th7Np
Sr
2.00 · 20.0%
Th
7.00 · 70.0%
Np
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3063
eV/atom
Formation energy
0.3063
eV/atom
Corrected total energy
-65.2138
eV
Raw total energy
-65.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
22.9146
Total magnetisation
4.7992
μB

Additional Information

Prototype ID

AB2C7_748_spg2

Decomposition

Sr Th Np

Computed at

2024-06-27 17:27:43.588901

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: agm012707835).

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 agm012707835
data_agm012707835
_cell_length_a     9.73094
_cell_length_b     9.73094
_cell_length_c     10.24885
_cell_angle_alpha  75.49947
_cell_angle_beta   75.49947
_cell_angle_gamma  21.08710
_cell_volume       337.64989
_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
  Sr1 Sr 0.80082 0.80082 0.60803 1.00000
  Sr2 Sr 0.19918 0.19918 0.39197 1.00000
  Th1 Th 0.19218 0.19218 0.91684 1.00000
  Th2 Th 0.80782 0.80782 0.08316 1.00000
  Th3 Th 0.40862 0.40862 0.29125 1.00000
  Th4 Th 0.59138 0.59138 0.70875 1.00000
  Th5 Th 0.59265 0.59265 0.20533 1.00000
  Th6 Th 0.40735 0.40735 0.79467 1.00000
  Th7 Th 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
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