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Ca2NpMnN5

Alexandria ALEX

Alex-ID: agm005163759 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca2NpMnN5
Alex-ID
agm005163759
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
251.42
ų
Cell a
3.4626
Å
Cell b
6.9219
Å
Cell c
10.8343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NpMnN5
Ca
4.00 · 22.2%
Np
2.00 · 11.1%
Mn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.9905
eV/atom
Corrected total energy
-149.5819
eV
Raw total energy
-149.5819
eV

Electronic Structure

Indirect band gap
0.0314
eV
Direct band gap
0.0935
eV
DOS at Fermi level
5.8690
Total magnetisation
5.9246
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

CaN6 Ca3NpN4 CaMnN2 Np4N7

Computed at

2023-01-16 17:23:14.235564

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: agm005163759).

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 agm005163759
data_agm005163759
_cell_length_a     3.46263
_cell_length_b     6.92188
_cell_length_c     10.83425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.48473
_cell_volume       251.42011
_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 0.85979 0.71958 0.83562 1.00000
  Ca2 Ca 0.09136 0.18273 0.65929 1.00000
  Ca3 Ca 0.14021 0.28042 0.33562 1.00000
  Ca4 Ca 0.90864 0.81727 0.15929 1.00000
  Np1 Np 0.79563 0.59126 0.53889 1.00000
  Np2 Np 0.20437 0.40874 0.03889 1.00000
  Mn1 Mn 0.54351 0.08701 0.92601 1.00000
  Mn2 Mn 0.45649 0.91299 0.42601 1.00000
  N1 N 0.35068 0.70136 0.00613 1.00000
  N2 N 0.68173 0.36346 0.91674 1.00000
  N3 N 0.49530 0.99059 0.78201 1.00000
  N4 N 0.28378 0.56757 0.65874 1.00000
  N5 N 0.95729 0.91457 0.50056 1.00000
  N6 N 0.64932 0.29864 0.50613 1.00000
  N7 N 0.31827 0.63654 0.41674 1.00000
  N8 N 0.50470 0.00941 0.28201 1.00000
  N9 N 0.71622 0.43243 0.15874 1.00000
  N10 N 0.04271 0.08543 0.00056 1.00000
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