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NaCa2U(CuO2)4

Alexandria ALEX

Alex-ID: agm010314749 · Space group: P1 (#1)

Basic Information

Formula
NaCa2U(CuO2)4
Alex-ID
agm010314749
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.86
ų
Cell a
3.5488
Å
Cell b
4.3696
Å
Cell c
14.5080
Å
α angle
86.33
°
β angle
85.66
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa2U(CuO2)4
Na
1.00 · 6.3%
Ca
2.00 · 12.5%
U
1.00 · 6.3%
Cu
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2498
eV/atom
Formation energy
-2.0456
eV/atom
Corrected total energy
-105.6462
eV
Raw total energy
-100.0279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
4.9614
Total magnetisation
0.8487
μB

Additional Information

Prototype ID

ABC2D4E8_35_spg1

Decomposition

Na4UO5 Na2UO4 Ca3UO6 Cu CuO

Computed at

2024-06-01 04:42:56.417758

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: agm010314749).

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 agm010314749
data_agm010314749
_cell_length_a     3.54881
_cell_length_b     4.36964
_cell_length_c     14.50797
_cell_angle_alpha  86.32610
_cell_angle_beta   85.65938
_cell_angle_gamma  90.12799
_cell_volume       223.86333
_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
  Na1 Na 0.50065 0.44136 0.22018 1.00000
  Ca1 Ca 0.90803 0.34019 0.67496 1.00000
  Ca2 Ca 0.15977 0.91047 0.34840 1.00000
  U1 U 0.41280 0.28485 0.94225 1.00000
  Cu1 Cu 0.94478 0.98170 0.14468 1.00000
  Cu2 Cu 0.26969 0.81367 0.80444 1.00000
  Cu3 Cu 0.67563 0.38860 0.45005 1.00000
  Cu4 Cu 0.40947 0.86247 0.57214 1.00000
  O1 O 0.93998 0.41325 0.33388 1.00000
  O2 O 0.12449 0.83799 0.68674 1.00000
  O3 O 0.92057 0.30283 0.84913 1.00000
  O4 O 0.89215 0.27566 0.02921 1.00000
  O5 O 0.44213 0.36210 0.57325 1.00000
  O6 O 0.63701 0.88792 0.45159 1.00000
  O7 O 0.42268 0.94147 0.19067 1.00000
  O8 O 0.40777 0.78789 0.92751 1.00000
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