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Ca3Hf(NpAs3)2

Alexandria ALEX

Alex-ID: agm033275698 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Hf(NpAs3)2
Alex-ID
agm033275698
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.41
ų
Cell a
9.2428
Å
Cell b
9.2428
Å
Cell c
8.3075
Å
α angle
75.99
°
β angle
75.99
°
γ angle
25.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Hf(NpAs3)2
Ca
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
-0.9799
eV/atom
Corrected total energy
-81.4973
eV
Raw total energy
-81.4973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
16.2269
Total magnetisation
5.9907
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CaNpAs2 CaHfAs2

Computed at

2024-11-01 14:51:42.568302

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: agm033275698).

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 agm033275698
data_agm033275698
_cell_length_a     9.24275
_cell_length_b     9.24275
_cell_length_c     8.30747
_cell_angle_alpha  75.99273
_cell_angle_beta   75.99273
_cell_angle_gamma  25.63323
_cell_volume       297.41052
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.83275 0.83275 0.83413 1.00000
  Ca3 Ca 0.16725 0.16725 0.16587 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.83558 0.83558 0.32969 1.00000
  Np2 Np 0.16442 0.16442 0.67031 1.00000
  As1 As 0.34233 0.34233 0.08864 1.00000
  As2 As 0.67149 0.67149 0.42685 1.00000
  As3 As 0.65767 0.65767 0.91136 1.00000
  As4 As 0.00226 0.00226 0.77129 1.00000
  As5 As 0.99774 0.99774 0.22871 1.00000
  As6 As 0.32851 0.32851 0.57315 1.00000
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