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Ca5(MgBi2)2

Alexandria ALEX

Alex-ID: agm003363530 · Space group: C2/m (#12)

Basic Information

Formula
Ca5(MgBi2)2
Alex-ID
agm003363530
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.74
ų
Cell a
5.1236
Å
Cell b
9.1141
Å
Cell c
12.2888
Å
α angle
135.94
°
β angle
102.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(MgBi2)2
Ca
5.00 · 45.5%
Mg
2.00 · 18.2%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-0.5548
eV/atom
Corrected total energy
-34.8266
eV
Raw total energy
-34.8266
eV

Electronic Structure

Indirect band gap
0.1100
eV
Direct band gap
0.1738
eV
DOS at Fermi level
0.9459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_240_spg12

Decomposition

Ca16Bi11 Ca2MgBi2 Mg

Computed at

2022-02-05 08:12:50.573392

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: agm003363530).

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 agm003363530
data_agm003363530
_cell_length_a     5.12361
_cell_length_b     9.11414
_cell_length_c     12.28882
_cell_angle_alpha  135.93620
_cell_angle_beta   102.03248
_cell_angle_gamma  90.00000
_cell_volume       380.74042
_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 0.14109 0.76651 0.28219 1.00000
  Ca2 Ca 0.85891 0.23349 0.71781 1.00000
  Ca3 Ca 0.16187 0.38354 0.32375 1.00000
  Ca4 Ca 0.50000 0.00000 0.00000 1.00000
  Ca5 Ca 0.83813 0.61646 0.67625 1.00000
  Mg1 Mg 0.52447 0.39840 0.04894 1.00000
  Mg2 Mg 0.47553 0.60160 0.95106 1.00000
  Bi1 Bi 0.70774 0.67282 0.41548 1.00000
  Bi2 Bi 0.03184 0.84734 0.06369 1.00000
  Bi3 Bi 0.29226 0.32718 0.58452 1.00000
  Bi4 Bi 0.96816 0.15266 0.93631 1.00000
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