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Ca2Sm2Np5

Alexandria ALEX

Alex-ID: agm009808972 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Sm2Np5
Alex-ID
agm009808972
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
242.79
ų
Cell a
3.4844
Å
Cell b
7.8751
Å
Cell c
10.2307
Å
α angle
65.53
°
β angle
84.83
°
γ angle
103.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm2Np5
Ca
2.00 · 22.2%
Sm
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3270
eV/atom
Formation energy
0.3270
eV/atom
Corrected total energy
-75.2118
eV
Raw total energy
-75.2118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
21.7784
Total magnetisation
2.6795
μB

Additional Information

Prototype ID

A2B2C5_1280_spg12

Decomposition

Ca Sm Np

Computed at

2024-03-03 09:58:50.837701

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: agm009808972).

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 agm009808972
data_agm009808972
_cell_length_a     3.48438
_cell_length_b     7.87507
_cell_length_c     10.23070
_cell_angle_alpha  65.53371
_cell_angle_beta   84.83279
_cell_angle_gamma  103.54966
_cell_volume       242.79179
_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 0.75366 0.71079 0.52191 1.00000
  Ca2 Ca 0.24634 0.28921 0.47809 1.00000
  Sm1 Sm 0.68404 0.14213 0.21511 1.00000
  Sm2 Sm 0.31596 0.85787 0.78489 1.00000
  Np1 Np 0.88730 0.29955 0.81814 1.00000
  Np2 Np 0.11270 0.70045 0.18186 1.00000
  Np3 Np 0.57886 0.56378 0.08913 1.00000
  Np4 Np 0.42114 0.43622 0.91087 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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