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Ba2(CaCd)3

Alexandria ALEX

Alex-ID: agm010060137 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2(CaCd)3
Alex-ID
agm010060137
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
617.88
ų
Cell a
8.8662
Å
Cell b
8.8662
Å
Cell c
16.2781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(CaCd)3
Ba
4.00 · 25.0%
Ca
6.00 · 37.5%
Cd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-28.4823
eV
Raw total energy
-28.4823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
13.8734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Ca5Cd3 Ba2Cd CaCd

Computed at

2024-03-23 16:25:49.240718

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: agm010060137).

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 agm010060137
data_agm010060137
_cell_length_a     8.86620
_cell_length_b     8.86620
_cell_length_c     16.27806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.12748
_cell_volume       617.87629
_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
  Ba1 Ba 0.24274 0.75726 0.38989 1.00000
  Ba2 Ba 0.75726 0.24274 0.88989 1.00000
  Ba3 Ba 0.24274 0.75726 0.11011 1.00000
  Ba4 Ba 0.75726 0.24274 0.61011 1.00000
  Ca1 Ca 0.04136 0.95864 0.88964 1.00000
  Ca2 Ca 0.95864 0.04136 0.38964 1.00000
  Ca3 Ca 0.04136 0.95864 0.61036 1.00000
  Ca4 Ca 0.95864 0.04136 0.11036 1.00000
  Ca5 Ca 0.40996 0.59004 0.75000 1.00000
  Ca6 Ca 0.59004 0.40996 0.25000 1.00000
  Cd1 Cd 0.41024 0.58976 0.96228 1.00000
  Cd2 Cd 0.58976 0.41024 0.46228 1.00000
  Cd3 Cd 0.41024 0.58976 0.53772 1.00000
  Cd4 Cd 0.58976 0.41024 0.03772 1.00000
  Cd5 Cd 0.59696 0.40304 0.75000 1.00000
  Cd6 Cd 0.40304 0.59696 0.25000 1.00000
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