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CaNp3MnCoO8

Alexandria ALEX

Alex-ID: agm010986229 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
CaNp3MnCoO8
Alex-ID
agm010986229
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
184.51
ų
Cell a
6.6850
Å
Cell b
6.6850
Å
Cell c
5.4449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNp3MnCoO8
Ca
1.00 · 7.1%
Np
3.00 · 21.4%
Mn
1.00 · 7.1%
Co
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5082
eV/atom
Formation energy
-2.5633
eV/atom
Corrected total energy
-132.6700
eV
Raw total energy
-123.4968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
24.2208
Total magnetisation
2.0265
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

Ca3NpO6 MnO Mn3Co2 NpO2 Co

Computed at

2024-06-24 11:30:03.570621

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: agm010986229).

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 agm010986229
data_agm010986229
_cell_length_a     6.68500
_cell_length_b     6.68500
_cell_length_c     5.44487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.68770
_cell_volume       184.50883
_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 0.14124 0.85876 0.00000 1.00000
  Np1 Np 0.63562 0.36438 0.50000 1.00000
  Np2 Np 0.36388 0.63612 0.50000 1.00000
  Np3 Np 0.86037 0.13963 0.00000 1.00000
  Mn1 Mn 0.00832 0.99168 0.50000 1.00000
  Co1 Co 0.49981 0.50019 0.00000 1.00000
  O1 O 0.25050 0.25823 0.25226 1.00000
  O2 O 0.74177 0.74950 0.74774 1.00000
  O3 O 0.25050 0.25823 0.74774 1.00000
  O4 O 0.74177 0.74950 0.25226 1.00000
  O5 O 0.81296 0.18704 0.50000 1.00000
  O6 O 0.32133 0.67867 0.00000 1.00000
  O7 O 0.18675 0.81325 0.50000 1.00000
  O8 O 0.68517 0.31483 0.00000 1.00000
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