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Sr3Ce(NpAs3)2

Alexandria ALEX

Alex-ID: agm045336058 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ce(NpAs3)2
Alex-ID
agm045336058
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.13
ų
Cell a
7.4215
Å
Cell b
7.4215
Å
Cell c
7.5280
Å
α angle
80.54
°
β angle
99.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ce(NpAs3)2
Sr
3.00 · 25.0%
Ce
1.00 · 8.3%
Np
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.0264
eV/atom
Corrected total energy
-77.0975
eV
Raw total energy
-77.0975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.1089
Total magnetisation
6.1196
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

SrCeAs2 SrNpAs2

Computed at

2025-03-14 10:13:54

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: agm045336058).

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 agm045336058
data_agm045336058
_cell_length_a     7.42153
_cell_length_b     7.42153
_cell_length_c     7.52802
_cell_angle_alpha  80.54150
_cell_angle_beta   99.45850
_cell_angle_gamma  59.99700
_cell_volume       339.12521
_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 0.16559 0.16559 0.50000 1.00000
  Sr2 Sr 0.83441 0.83441 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33322 0.33322 0.00000 1.00000
  Np2 Np 0.66678 0.66678 0.00000 1.00000
  As1 As 0.41126 0.92795 0.21603 1.00000
  As2 As 0.26715 0.73285 0.78375 1.00000
  As3 As 0.58874 0.07205 0.78397 1.00000
  As4 As 0.07205 0.58874 0.21603 1.00000
  As5 As 0.73285 0.26715 0.21625 1.00000
  As6 As 0.92795 0.41126 0.78397 1.00000
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