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Ca3Th3Np2

Alexandria ALEX

Alex-ID: agm009690732 · Space group: Pmmn (#59)

Basic Information

Formula
Ca3Th3Np2
Alex-ID
agm009690732
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
506.19
ų
Cell a
5.6436
Å
Cell b
6.5379
Å
Cell c
13.7188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Th3Np2
Ca
6.00 · 37.5%
Th
6.00 · 37.5%
Np
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4693
eV/atom
Formation energy
0.4693
eV/atom
Corrected total energy
-100.8002
eV
Raw total energy
-100.8002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
39.4190
Total magnetisation
13.3295
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

Ca Th Np

Computed at

2024-06-24 11:42:18.719717

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: agm009690732).

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 agm009690732
data_agm009690732
_cell_length_a     5.64356
_cell_length_b     6.53792
_cell_length_c     13.71882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.18520
_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 0.14274 0.25018 1.00000
  Ca2 Ca 0.00000 0.85726 0.75018 1.00000
  Ca3 Ca 0.50000 0.14274 0.74982 1.00000
  Ca4 Ca 0.00000 0.85726 0.24982 1.00000
  Ca5 Ca 0.00000 0.88028 0.50000 1.00000
  Ca6 Ca 0.50000 0.11972 0.00000 1.00000
  Th1 Th 0.00000 0.39437 0.37048 1.00000
  Th2 Th 0.50000 0.60563 0.87048 1.00000
  Th3 Th 0.00000 0.39437 0.62952 1.00000
  Th4 Th 0.50000 0.60563 0.12952 1.00000
  Th5 Th 0.50000 0.17051 0.50000 1.00000
  Th6 Th 0.00000 0.82949 0.00000 1.00000
  Np1 Np 0.00000 0.37989 0.91238 1.00000
  Np2 Np 0.50000 0.62011 0.41238 1.00000
  Np3 Np 0.00000 0.37989 0.08762 1.00000
  Np4 Np 0.50000 0.62011 0.58762 1.00000
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