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CaNpGa6

Alexandria ALEX

Alex-ID: agm005806178 · Space group: P4/mmm (#123)

Basic Information

Formula
CaNpGa6
Alex-ID
agm005806178
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.83
ų
Cell a
4.3185
Å
Cell b
8.5940
Å
Cell c
6.0646
Å
α angle
135.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNpGa6
Ca
1.00 · 12.5%
Np
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.2520
eV/atom
Corrected total energy
-35.1348
eV
Raw total energy
-35.1348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2972
Total magnetisation
4.0986
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

CaGa4 NpGa3 CaGa2

Computed at

2023-07-24 17:15:56.323765

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: agm005806178).

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 agm005806178
data_agm005806178
_cell_length_a     4.31850
_cell_length_b     8.59397
_cell_length_c     6.06465
_cell_angle_alpha  135.11540
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.83308
_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 0.62491 0.24982 1.00000
  Np1 Np 0.50000 0.12500 0.25000 1.00000
  Ga1 Ga 0.50000 0.12491 0.74995 1.00000
  Ga2 Ga 0.50000 0.62504 0.74995 1.00000
  Ga3 Ga 0.00000 0.37077 0.25020 1.00000
  Ga4 Ga 0.00000 0.87943 0.25020 1.00000
  Ga5 Ga 0.00000 0.37042 0.74084 1.00000
  Ga6 Ga 0.00000 0.87952 0.75904 1.00000
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