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Ba3(ErCd)2

Alexandria ALEX

Alex-ID: agm009093777 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(ErCd)2
Alex-ID
agm009093777
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.43
ų
Cell a
7.0788
Å
Cell b
7.0788
Å
Cell c
10.3663
Å
α angle
88.41
°
β angle
88.41
°
γ angle
31.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ErCd)2
Ba
3.00 · 42.9%
Er
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2089
eV/atom
Formation energy
0.0135
eV/atom
Corrected total energy
-16.6464
eV
Raw total energy
-16.6464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
8.4400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Er2Cd Ba2Cd Er

Computed at

2024-05-28 15:00:46.415054

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: agm009093777).

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 agm009093777
data_agm009093777
_cell_length_a     7.07878
_cell_length_b     7.07878
_cell_length_c     10.36632
_cell_angle_alpha  88.40609
_cell_angle_beta   88.40609
_cell_angle_gamma  31.77586
_cell_volume       273.42524
_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 0.25508 0.25508 0.20720 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.74492 0.74492 0.79280 1.00000
  Er1 Er 0.51569 0.51569 0.34317 1.00000
  Er2 Er 0.48431 0.48431 0.65683 1.00000
  Cd1 Cd 0.15031 0.15031 0.52679 1.00000
  Cd2 Cd 0.84969 0.84969 0.47321 1.00000
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