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Ba3CaNp2(FeO6)2

Alexandria ALEX

Alex-ID: agm011030004 · Space group: C2 (#5)

Basic Information

Formula
Ba3CaNp2(FeO6)2
Alex-ID
agm011030004
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
298.50
ų
Cell a
5.9181
Å
Cell b
5.9187
Å
Cell c
8.5256
Å
α angle
89.99
°
β angle
89.98
°
γ angle
88.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaNp2(FeO6)2
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
Np
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-3.0612
eV/atom
Corrected total energy
-171.3000
eV
Raw total energy
-157.4065
eV

Electronic Structure

Indirect band gap
0.9109
eV
Direct band gap
0.9134
eV
DOS at Fermi level
-0.2517
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba2CaNpO6 BaNpO4 FeO

Computed at

2024-05-10 09:59:50.305827

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: agm011030004).

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 agm011030004
data_agm011030004
_cell_length_a     5.91809
_cell_length_b     5.91867
_cell_length_c     8.52556
_cell_angle_alpha  89.98841
_cell_angle_beta   89.97824
_cell_angle_gamma  88.35693
_cell_volume       298.50391
_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
  Ba1 Ba 0.74231 0.75691 0.49994 1.00000
  Ba2 Ba 0.25937 0.24115 0.00009 1.00000
  Ba3 Ba 0.23827 0.26113 0.49998 1.00000
  Ca1 Ca 0.77243 0.72925 0.99969 1.00000
  Np1 Np 0.24858 0.74867 0.24399 1.00000
  Np2 Np 0.75117 0.25157 0.75607 1.00000
  Fe1 Fe 0.25083 0.75095 0.75456 1.00000
  Fe2 Fe 0.74903 0.24922 0.24536 1.00000
  O1 O 0.72171 0.21791 0.51347 1.00000
  O2 O 0.18481 0.72157 0.00583 1.00000
  O3 O 0.03439 0.03060 0.75362 1.00000
  O4 O 0.46931 0.46539 0.24843 1.00000
  O5 O 0.28059 0.78020 0.48662 1.00000
  O6 O 0.77638 0.31715 0.99414 1.00000
  O7 O 0.02555 0.03016 0.24826 1.00000
  O8 O 0.46937 0.47409 0.74979 1.00000
  O9 O 0.98040 0.53786 0.27484 1.00000
  O10 O 0.55493 0.97140 0.80033 1.00000
  O11 O 0.96187 0.51983 0.72525 1.00000
  O12 O 0.52867 0.94499 0.19975 1.00000
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