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Sr3Hf(NpAs3)2

Alexandria ALEX

Alex-ID: agm027591599 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Hf(NpAs3)2
Alex-ID
agm027591599
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.93
ų
Cell a
9.5289
Å
Cell b
9.5289
Å
Cell c
8.5822
Å
α angle
74.98
°
β angle
105.02
°
γ angle
154.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Hf(NpAs3)2
Sr
3.00 · 25.0%
Hf
1.00 · 8.3%
Np
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.9587
eV/atom
Corrected total energy
-80.3047
eV
Raw total energy
-80.3047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
16.9375
Total magnetisation
5.9903
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

SrNpAs2 SrHfAs2

Computed at

2025-02-06 21:29:49

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: agm027591599).

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 agm027591599
data_agm027591599
_cell_length_a     9.52887
_cell_length_b     9.52887
_cell_length_c     8.58219
_cell_angle_alpha  74.98246
_cell_angle_beta   105.01754
_cell_angle_gamma  154.62627
_cell_volume       321.93438
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.83269 0.16731 0.16612 1.00000
  Sr3 Sr 0.16731 0.83269 0.83388 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.83579 0.16421 0.67054 1.00000
  Np2 Np 0.16421 0.83579 0.32946 1.00000
  As1 As 0.34571 0.65429 0.90384 1.00000
  As2 As 0.67486 0.32514 0.56468 1.00000
  As3 As 0.65429 0.34571 0.09616 1.00000
  As4 As 0.00501 0.99499 0.22091 1.00000
  As5 As 0.99499 0.00501 0.77909 1.00000
  As6 As 0.32514 0.67486 0.43532 1.00000
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