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Ca2Mg2Np5

Alexandria ALEX

Alex-ID: agm009779908 · Space group: P1 (#1)

Basic Information

Formula
Ca2Mg2Np5
Alex-ID
agm009779908
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.04
ų
Cell a
5.5631
Å
Cell b
5.9629
Å
Cell c
8.5600
Å
α angle
86.08
°
β angle
76.02
°
γ angle
123.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg2Np5
Ca
2.00 · 22.2%
Mg
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3721
eV/atom
Formation energy
0.3341
eV/atom
Corrected total energy
-68.8901
eV
Raw total energy
-68.8901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.5811
Total magnetisation
2.0268
μB

Additional Information

Prototype ID

A2B2C5_306_spg12

Decomposition

Ca CaMg2 Np

Computed at

2024-03-28 23:03:24

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: agm009779908).

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 agm009779908
data_agm009779908
_cell_length_a     5.56309
_cell_length_b     5.96290
_cell_length_c     8.55998
_cell_angle_alpha  86.07818
_cell_angle_beta   76.02018
_cell_angle_gamma  123.32327
_cell_volume       223.04443
_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 0.26222 0.35437 0.47765 1.00000
  Ca2 Ca 0.93636 0.68606 0.52196 1.00000
  Mg1 Mg 0.73765 0.08530 0.29968 1.00000
  Mg2 Mg 0.50682 0.00540 0.68140 1.00000
  Np1 Np 0.49608 0.24503 0.02549 1.00000
  Np2 Np 0.33881 0.73080 0.06507 1.00000
  Np3 Np 0.04271 0.36582 0.90913 1.00000
  Np4 Np 0.83132 0.63940 0.13146 1.00000
  Np5 Np 0.84802 0.88782 0.88818 1.00000
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