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NdCO4

Alexandria ALEX

Alex-ID: agm005778552 · Space group: C2/c (#15)

Basic Information

Formula
NdCO4
Alex-ID
agm005778552
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
171.11
ų
Cell a
5.9687
Å
Cell b
5.9687
Å
Cell c
6.8260
Å
α angle
75.28
°
β angle
75.28
°
γ angle
123.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCO4
Nd
2.00 · 16.7%
C
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-2.4365
eV/atom
Corrected total energy
-96.8966
eV
Raw total energy
-91.2782
eV

Electronic Structure

Indirect band gap
0.3502
eV
Direct band gap
0.4828
eV
DOS at Fermi level
-0.4645
Total magnetisation
2.0771
μB

Additional Information

Prototype ID

ABC4_2784_spg15

Decomposition

Nd2CO5 Nd(CO3)2 NdO5

Computed at

2023-08-05 16:57:40.083409

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: agm005778552).

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 agm005778552
data_agm005778552
_cell_length_a     5.96866
_cell_length_b     5.96866
_cell_length_c     6.82602
_cell_angle_alpha  75.28322
_cell_angle_beta   75.28322
_cell_angle_gamma  123.49672
_cell_volume       171.10848
_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
  Nd1 Nd 0.60326 0.39674 0.75000 1.00000
  Nd2 Nd 0.39674 0.60326 0.25000 1.00000
  C1 C 0.10788 0.89212 0.25000 1.00000
  C2 C 0.89212 0.10788 0.75000 1.00000
  O1 O 0.72293 0.79650 0.83647 1.00000
  O2 O 0.84174 0.21456 0.57019 1.00000
  O3 O 0.20350 0.27707 0.66353 1.00000
  O4 O 0.78544 0.15826 0.92981 1.00000
  O5 O 0.21456 0.84174 0.07019 1.00000
  O6 O 0.79650 0.72293 0.33647 1.00000
  O7 O 0.15826 0.78544 0.42981 1.00000
  O8 O 0.27707 0.20350 0.16353 1.00000
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