Ca4DyNp(Cu3O7)2

Alexandria ALEX

Alex-ID: agm010768038 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Ca4DyNp(Cu3O7)2

Alex-ID

agm010768038

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

326.12

Å³

Cell a

5.3228

Cell b

5.3228

Cell c

11.5375

α angle

90.00

β angle

90.00

γ angle

93.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca4DyNp(Cu3O7)2

4.00 · 15.4%

1.00 · 3.8%

6.00 · 23.1%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.2227

eV/atom

Formation energy

-2.1589

eV/atom

Corrected total energy

-176.0580

Raw total energy

-166.2259

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0019

DOS at Fermi level

14.2505

Total magnetisation

1.9697

μB

Additional Information

Prototype ID

ABC4D6E14_3_spg65

Decomposition

Dy6NpO12 CaCu3O4 Ca3NpO6 Cu CuO

Computed at

2024-06-05 06:28:57.707455

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: agm010768038).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010768038
data_agm010768038
_cell_length_a     5.32279
_cell_length_b     5.32279
_cell_length_c     11.53748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.91168
_cell_volume       326.11983
_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 0.50000 0.50000 0.66831 1.00000
  Ca2 Ca 0.00000 0.00000 0.65801 1.00000
  Ca3 Ca 0.50000 0.50000 0.33169 1.00000
  Ca4 Ca 0.00000 0.00000 0.34199 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.84440 1.00000
  Cu2 Cu 0.00000 0.50000 0.84440 1.00000
  Cu3 Cu 0.50000 0.00000 0.15560 1.00000
  Cu4 Cu 0.00000 0.50000 0.15560 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25630 0.25630 0.87469 1.00000
  O2 O 0.74370 0.74370 0.87469 1.00000
  O3 O 0.25630 0.25630 0.12531 1.00000
  O4 O 0.74370 0.74370 0.12531 1.00000
  O5 O 0.23883 0.23883 0.50000 1.00000
  O6 O 0.76117 0.76117 0.50000 1.00000
  O7 O 0.50000 0.00000 0.66366 1.00000
  O8 O 0.00000 0.50000 0.66366 1.00000
  O9 O 0.50000 0.00000 0.33634 1.00000
  O10 O 0.00000 0.50000 0.33634 1.00000
  O11 O 0.74513 0.25487 0.88513 1.00000
  O12 O 0.25487 0.74513 0.88513 1.00000
  O13 O 0.74513 0.25487 0.11487 1.00000
  O14 O 0.25487 0.74513 0.11487 1.00000

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