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Ca2PuMnN5

Alexandria ALEX

Alex-ID: agm005163758 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca2PuMnN5
Alex-ID
agm005163758
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
250.30
ų
Cell a
3.4424
Å
Cell b
6.9426
Å
Cell c
10.8106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PuMnN5
Ca
4.00 · 22.2%
Pu
2.00 · 11.1%
Mn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.9265
eV/atom
Corrected total energy
-151.2124
eV
Raw total energy
-151.2124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1032
eV
DOS at Fermi level
7.8236
Total magnetisation
8.0423
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ca2PuN3 CaMnN2 CaN6 Pu2N3

Computed at

2023-01-16 17:29:21.364203

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: agm005163758).

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 agm005163758
data_agm005163758
_cell_length_a     3.44241
_cell_length_b     6.94255
_cell_length_c     10.81064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.35451
_cell_volume       250.29822
_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 0.85853 0.71706 0.83535 1.00000
  Ca2 Ca 0.09268 0.18535 0.65957 1.00000
  Ca3 Ca 0.14147 0.28294 0.33535 1.00000
  Ca4 Ca 0.90732 0.81465 0.15957 1.00000
  Pu1 Pu 0.79628 0.59256 0.54009 1.00000
  Pu2 Pu 0.20372 0.40744 0.04009 1.00000
  Mn1 Mn 0.54357 0.08714 0.92449 1.00000
  Mn2 Mn 0.45643 0.91286 0.42449 1.00000
  N1 N 0.34957 0.69913 0.00671 1.00000
  N2 N 0.67860 0.35720 0.91557 1.00000
  N3 N 0.49498 0.98997 0.78116 1.00000
  N4 N 0.28392 0.56783 0.66169 1.00000
  N5 N 0.95989 0.91979 0.49932 1.00000
  N6 N 0.65043 0.30087 0.50671 1.00000
  N7 N 0.32140 0.64280 0.41557 1.00000
  N8 N 0.50502 0.01003 0.28116 1.00000
  N9 N 0.71608 0.43217 0.16169 1.00000
  N10 N 0.04011 0.08021 0.99932 1.00000
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