Navigation

HEAS Data Platform · Materials Science Database

CsNd(CO3)2

Alexandria ALEX

Alex-ID: agm004945166 · Space group: C2/c (#15)

Basic Information

Formula
CsNd(CO3)2
Alex-ID
agm004945166
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
315.38
ų
Cell a
6.6826
Å
Cell b
6.6826
Å
Cell c
7.6175
Å
α angle
104.95
°
β angle
104.95
°
γ angle
92.43
°

Composition

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

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5423
eV/atom
Corrected total energy
-158.4878
eV
Raw total energy
-150.0603
eV

Electronic Structure

Indirect band gap
4.0385
eV
Direct band gap
4.0385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_485_spg15

Decomposition

CsNd(CO3)2

Computed at

2022-07-21 21:19:01.451715

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: agm004945166).

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 agm004945166
data_agm004945166
_cell_length_a     6.68262
_cell_length_b     6.68262
_cell_length_c     7.61754
_cell_angle_alpha  104.94825
_cell_angle_beta   104.94825
_cell_angle_gamma  92.43073
_cell_volume       315.37540
_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
  Cs1 Cs 0.10523 0.89477 0.25000 1.00000
  Cs2 Cs 0.89477 0.10523 0.75000 1.00000
  Nd1 Nd 0.59580 0.40420 0.25000 1.00000
  Nd2 Nd 0.40420 0.59580 0.75000 1.00000
  C1 C 0.40194 0.15219 0.75998 1.00000
  C2 C 0.84781 0.59806 0.74002 1.00000
  C3 C 0.59806 0.84781 0.24002 1.00000
  C4 C 0.15219 0.40194 0.25998 1.00000
  O1 O 0.95811 0.39771 0.25123 1.00000
  O2 O 0.60229 0.04189 0.24877 1.00000
  O3 O 0.04189 0.60229 0.74877 1.00000
  O4 O 0.39771 0.95811 0.75123 1.00000
  O5 O 0.21935 0.28310 0.12866 1.00000
  O6 O 0.71690 0.78065 0.37134 1.00000
  O7 O 0.78065 0.71690 0.87134 1.00000
  O8 O 0.28310 0.21935 0.62866 1.00000
  O9 O 0.29629 0.52980 0.40223 1.00000
  O10 O 0.47020 0.70371 0.09777 1.00000
  O11 O 0.70371 0.47020 0.59777 1.00000
  O12 O 0.52980 0.29629 0.90223 1.00000
Get direct link