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NdCd(CO3)2

Alexandria ALEX

Alex-ID: agm004944530 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NdCd(CO3)2
Alex-ID
agm004944530
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
287.44
ų
Cell a
6.6093
Å
Cell b
6.6093
Å
Cell c
7.2356
Å
α angle
105.18
°
β angle
105.18
°
γ angle
97.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCd(CO3)2
Nd
2.00 · 10.0%
Cd
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-2.1792
eV/atom
Corrected total energy
-151.3707
eV
Raw total energy
-142.9432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_577_spg15

Decomposition

Nd2CO5 CdCO3 C CO2

Computed at

2022-07-21 20:46:26.558011

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: agm004944530).

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 agm004944530
data_agm004944530
_cell_length_a     6.60926
_cell_length_b     6.60926
_cell_length_c     7.23563
_cell_angle_alpha  105.17638
_cell_angle_beta   105.17638
_cell_angle_gamma  97.64199
_cell_volume       287.43542
_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 0.59583 0.40417 0.25000 1.00000
  Nd2 Nd 0.40417 0.59583 0.75000 1.00000
  Cd1 Cd 0.10510 0.89490 0.25000 1.00000
  Cd2 Cd 0.89490 0.10510 0.75000 1.00000
  C1 C 0.38658 0.13671 0.73556 1.00000
  C2 C 0.86329 0.61342 0.76444 1.00000
  C3 C 0.61342 0.86329 0.26444 1.00000
  C4 C 0.13671 0.38658 0.23556 1.00000
  O1 O 0.94391 0.40012 0.22297 1.00000
  O2 O 0.59988 0.05609 0.27703 1.00000
  O3 O 0.05609 0.59988 0.77703 1.00000
  O4 O 0.40012 0.94391 0.72297 1.00000
  O5 O 0.18802 0.24538 0.10080 1.00000
  O6 O 0.75462 0.81198 0.39920 1.00000
  O7 O 0.81198 0.75462 0.89920 1.00000
  O8 O 0.24538 0.18802 0.60080 1.00000
  O9 O 0.29859 0.51757 0.38535 1.00000
  O10 O 0.48243 0.70141 0.11465 1.00000
  O11 O 0.70141 0.48243 0.61465 1.00000
  O12 O 0.51757 0.29859 0.88535 1.00000
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