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CaNpCuS3

Alexandria ALEX

Alex-ID: agm002353262 · Space group: Cmcm (#63)

Basic Information

Formula
CaNpCuS3
Alex-ID
agm002353262
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
252.80
ų
Cell a
3.8712
Å
Cell b
6.5905
Å
Cell c
10.3665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNpCuS3
Np
2.00 · 16.7%
Ca
2.00 · 16.7%
S
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.6403
eV/atom
Corrected total energy
-82.6533
eV
Raw total energy
-78.6725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
18.2764
Total magnetisation
8.0010
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Np3CuS6 CaS Cu

Computed at

2019-03-03 10:28:58

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: agm002353262).

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 agm002353262
data_agm002353262
_cell_length_a     3.87115
_cell_length_b     6.59052
_cell_length_c     10.36652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.09353
_cell_volume       252.79705
_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 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.24636 0.49194 0.25000 1.00000
  Ca2 Ca 0.75364 0.50806 0.75000 1.00000
  S1 S 0.35849 0.71732 0.92086 1.00000
  S2 S 0.91681 0.83239 0.25000 1.00000
  S3 S 0.64151 0.28268 0.42086 1.00000
  S4 S 0.64151 0.28268 0.07914 1.00000
  S5 S 0.35849 0.71732 0.57914 1.00000
  S6 S 0.08319 0.16761 0.75000 1.00000
  Cu1 Cu 0.47555 0.95354 0.75000 1.00000
  Cu2 Cu 0.52445 0.04646 0.25000 1.00000
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