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CaMgPb

Alexandria ALEX

Alex-ID: agm005599082 · Space group: P2_1/m (#11)

Basic Information

Formula
CaMgPb
Alex-ID
agm005599082
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
507.47
ų
Cell a
4.7857
Å
Cell b
7.8216
Å
Cell c
13.5570
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgPb
Ca
6.00 · 33.3%
Mg
6.00 · 33.3%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4397
eV/atom
Corrected total energy
-51.7452
eV
Raw total energy
-51.7452
eV

Electronic Structure

Indirect band gap
0.0208
eV
Direct band gap
0.0208
eV
DOS at Fermi level
1.7265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

CaMgPb

Computed at

2023-06-17 19:36:45.651342

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: agm005599082).

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 agm005599082
data_agm005599082
_cell_length_a     4.78572
_cell_length_b     7.82162
_cell_length_c     13.55699
_cell_angle_alpha  90.00567
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.46600
_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 0.75000 0.52421 0.37644 1.00000
  Ca2 Ca 0.25000 0.98514 0.70493 1.00000
  Ca3 Ca 0.75000 0.01486 0.29507 1.00000
  Ca4 Ca 0.75000 0.65956 0.08679 1.00000
  Ca5 Ca 0.25000 0.47579 0.62356 1.00000
  Ca6 Ca 0.25000 0.34044 0.91321 1.00000
  Mg1 Mg 0.25000 0.99390 0.09282 1.00000
  Mg2 Mg 0.25000 0.85388 0.46059 1.00000
  Mg3 Mg 0.75000 0.64603 0.79388 1.00000
  Mg4 Mg 0.75000 0.14612 0.53941 1.00000
  Mg5 Mg 0.25000 0.35397 0.20612 1.00000
  Mg6 Mg 0.75000 0.00610 0.90718 1.00000
  Pb1 Pb 0.25000 0.75959 0.91487 1.00000
  Pb2 Pb 0.75000 0.27182 0.74841 1.00000
  Pb3 Pb 0.75000 0.76029 0.58059 1.00000
  Pb4 Pb 0.75000 0.24041 0.08513 1.00000
  Pb5 Pb 0.25000 0.23971 0.41941 1.00000
  Pb6 Pb 0.25000 0.72818 0.25159 1.00000
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