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Ca3(NpSc)2

Alexandria ALEX

Alex-ID: agm009733733 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(NpSc)2
Alex-ID
agm009733733
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.29
ų
Cell a
6.1217
Å
Cell b
6.1217
Å
Cell c
9.8975
Å
α angle
90.06
°
β angle
90.06
°
γ angle
34.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(NpSc)2
Ca
3.00 · 42.9%
Np
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2697
eV/atom
Formation energy
0.2697
eV/atom
Corrected total energy
-42.6629
eV
Raw total energy
-42.6629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
13.3096
Total magnetisation
3.8277
μB

Additional Information

Prototype ID

A2B2C3_1647_spg12

Decomposition

Ca Np Sc

Computed at

2024-03-23 17:26:49.723563

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: agm009733733).

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 agm009733733
data_agm009733733
_cell_length_a     6.12167
_cell_length_b     6.12167
_cell_length_c     9.89749
_cell_angle_alpha  90.05658
_cell_angle_beta   90.05658
_cell_angle_gamma  34.16474
_cell_volume       208.29187
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.73570 0.73570 0.81954 1.00000
  Ca3 Ca 0.26430 0.26430 0.18046 1.00000
  Np1 Np 0.81557 0.81557 0.47561 1.00000
  Np2 Np 0.18443 0.18443 0.52439 1.00000
  Sc1 Sc 0.53400 0.53400 0.33536 1.00000
  Sc2 Sc 0.46600 0.46600 0.66464 1.00000
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