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CsMgCdBi

Alexandria ALEX

Alex-ID: agm005196584 · Space group: P4mm (#99)

Basic Information

Formula
CsMgCdBi
Alex-ID
agm005196584
Elements
4
Sites
4
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
132.70
ų
Cell a
3.8042
Å
Cell b
3.8042
Å
Cell c
9.1700
Å
α angle
90.04
°
β angle
89.96
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgCdBi
Cs
1.00 · 25.0%
Mg
1.00 · 25.0%
Cd
1.00 · 25.0%
Bi
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-7.7210
eV
Raw total energy
-7.7210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
1.6225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_157_spg99

Decomposition

CsMgBi Cd

Computed at

2022-08-07 14:21:35.594463

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: agm005196584).

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 agm005196584
data_agm005196584
_cell_length_a     3.80416
_cell_length_b     3.80416
_cell_length_c     9.16998
_cell_angle_alpha  90.04171
_cell_angle_beta   89.95829
_cell_angle_gamma  90.02086
_cell_volume       132.70432
_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
  Cs1 Cs 0.64510 0.35490 0.96285 1.00000
  Mg1 Mg 0.64807 0.35193 0.48515 1.00000
  Cd1 Cd 0.14598 0.85402 0.65220 1.00000
  Bi1 Bi 0.14580 0.85420 0.28857 1.00000
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