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Ca3ErBi3

Alexandria ALEX

Alex-ID: agm047778981 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Ca3ErBi3
Alex-ID
agm047778981
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
886.21
ų
Cell a
9.6053
Å
Cell b
9.6053
Å
Cell c
9.6053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ErBi3
Ca
12.00 · 42.9%
Er
4.00 · 14.3%
Bi
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8682
eV/atom
Corrected total energy
-113.1570
eV
Raw total energy
-113.1570
eV

Electronic Structure

Indirect band gap
0.5282
eV
Direct band gap
0.5709
eV
DOS at Fermi level
-0.4919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2715_spg19

Decomposition

Ca3ErBi3

Computed at

2024-12-02 23:29:55

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: agm047778981).

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 agm047778981
data_agm047778981
_cell_length_a     9.60532
_cell_length_b     9.60532
_cell_length_c     9.60532
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       886.20851
_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 0.82286 0.32286 0.17714 1.00000
  Ca2 Ca 0.93241 0.93241 0.93241 1.00000
  Ca3 Ca 0.82563 0.67437 0.32563 1.00000
  Ca4 Ca 0.17714 0.82286 0.32286 1.00000
  Ca5 Ca 0.17437 0.17437 0.17437 1.00000
  Ca6 Ca 0.32563 0.82563 0.67437 1.00000
  Ca7 Ca 0.06759 0.43241 0.56759 1.00000
  Ca8 Ca 0.32286 0.17714 0.82286 1.00000
  Ca9 Ca 0.67437 0.32563 0.82563 1.00000
  Ca10 Ca 0.67714 0.67714 0.67714 1.00000
  Ca11 Ca 0.56759 0.06759 0.43241 1.00000
  Ca12 Ca 0.43241 0.56759 0.06759 1.00000
  Er1 Er 0.07133 0.57133 0.92867 1.00000
  Er2 Er 0.92867 0.07133 0.57133 1.00000
  Er3 Er 0.42867 0.42867 0.42867 1.00000
  Er4 Er 0.57133 0.92867 0.07133 1.00000
  Bi1 Bi 0.75641 0.63122 0.00032 1.00000
  Bi2 Bi 0.86878 0.99968 0.25641 1.00000
  Bi3 Bi 0.00032 0.75641 0.63122 1.00000
  Bi4 Bi 0.13122 0.49968 0.24359 1.00000
  Bi5 Bi 0.24359 0.13122 0.49968 1.00000
  Bi6 Bi 0.25641 0.86878 0.99968 1.00000
  Bi7 Bi 0.99968 0.25641 0.86878 1.00000
  Bi8 Bi 0.36878 0.50032 0.74359 1.00000
  Bi9 Bi 0.49968 0.24359 0.13122 1.00000
  Bi10 Bi 0.63122 0.00032 0.75641 1.00000
  Bi11 Bi 0.74359 0.36878 0.50032 1.00000
  Bi12 Bi 0.50032 0.74359 0.36878 1.00000
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