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Ca3Ce3Nb2

Alexandria ALEX

Alex-ID: agm009391682 · Space group: Immm (#71)

Basic Information

Formula
Ca3Ce3Nb2
Alex-ID
agm009391682
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
239.54
ų
Cell a
10.5500
Å
Cell b
10.5500
Å
Cell c
10.5500
Å
α angle
155.66
°
β angle
150.28
°
γ angle
38.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ce3Nb2
Ca
3.00 · 37.5%
Ce
3.00 · 37.5%
Nb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4509
eV/atom
Formation energy
0.4509
eV/atom
Corrected total energy
-40.3401
eV
Raw total energy
-40.3401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
20.6930
Total magnetisation
1.7303
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Ca Ce Nb

Computed at

2024-06-24 11:42:11.891559

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: agm009391682).

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 agm009391682
data_agm009391682
_cell_length_a     10.55001
_cell_length_b     10.55001
_cell_length_c     10.55001
_cell_angle_alpha  155.66010
_cell_angle_beta   150.27963
_cell_angle_gamma  38.77861
_cell_volume       239.54019
_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 0.85839 0.35839 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.14161 0.64161 0.50000 1.00000
  Ce1 Ce 0.33331 0.83331 0.50000 1.00000
  Ce2 Ce 0.66669 0.16669 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.26342 0.26342 0.00000 1.00000
  Nb2 Nb 0.73658 0.73658 0.00000 1.00000
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