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Ba2NaCd5

Alexandria ALEX

Alex-ID: agm005990715 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2NaCd5
Alex-ID
agm005990715
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
520.78
ų
Cell a
5.2036
Å
Cell b
9.8140
Å
Cell c
10.5762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaCd5
Ba
4.00 · 25.0%
Na
2.00 · 12.5%
Cd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2048
eV/atom
Corrected total energy
-22.8415
eV
Raw total energy
-22.8415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.4262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Ba(NaCd2)2 BaCd2

Computed at

2023-08-29 05:33:32

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: agm005990715).

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 agm005990715
data_agm005990715
_cell_length_a     5.20356
_cell_length_b     9.81405
_cell_length_c     10.57617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.37337
_cell_volume       520.77855
_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 0.79355 0.58710 0.75000 1.00000
  Ba2 Ba 0.20645 0.41290 0.25000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.44063 0.88125 0.75000 1.00000
  Na2 Na 0.55937 0.11875 0.25000 1.00000
  Cd1 Cd 0.18540 0.37080 0.89031 1.00000
  Cd2 Cd 0.81460 0.62920 0.10969 1.00000
  Cd3 Cd 0.18540 0.37080 0.60969 1.00000
  Cd4 Cd 0.81460 0.62920 0.39031 1.00000
  Cd5 Cd 0.34288 0.68575 0.98217 1.00000
  Cd6 Cd 0.65712 0.31425 0.01783 1.00000
  Cd7 Cd 0.34288 0.68575 0.51783 1.00000
  Cd8 Cd 0.65712 0.31425 0.48217 1.00000
  Cd9 Cd 0.60028 0.20056 0.75000 1.00000
  Cd10 Cd 0.39972 0.79944 0.25000 1.00000
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