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Cs3Mg18Pb11

Alexandria ALEX

Alex-ID: agm008177828 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Cs3Mg18Pb11
Alex-ID
agm008177828
Elements
3
Sites
64
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
1,856.11
ų
Cell a
12.1832
Å
Cell b
12.1863
Å
Cell c
14.4338
Å
α angle
89.99
°
β angle
89.99
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Mg18Pb11
Cs
6.00 · 9.4%
Mg
36.00 · 56.3%
Pb
22.00 · 34.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1079
eV/atom
Corrected total energy
-151.0361
eV
Raw total energy
-151.0361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.8938
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B11C18_4_spg176

Decomposition

Cs3Mg18Pb11

Computed at

2024-12-16 13:40:09.916126

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: agm008177828).

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 agm008177828
data_agm008177828
_cell_length_a     12.18320
_cell_length_b     12.18632
_cell_length_c     14.43378
_cell_angle_alpha  89.99029
_cell_angle_beta   89.98738
_cell_angle_gamma  60.01341
_cell_volume       1856.10877
_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 0.33343 0.33306 0.58108 1.00000
  Cs2 Cs 0.66657 0.66700 0.08112 1.00000
  Cs3 Cs 0.66657 0.66694 0.41892 1.00000
  Cs4 Cs 0.33343 0.33300 0.91888 1.00000
  Cs5 Cs 0.66662 0.66683 0.74999 1.00000
  Cs6 Cs 0.33338 0.33317 0.25001 1.00000
  Mg1 Mg 0.85884 0.89092 0.74988 1.00000
  Mg2 Mg 0.25030 0.85838 0.75015 1.00000
  Mg3 Mg 0.89145 0.24928 0.74999 1.00000
  Mg4 Mg 0.14116 0.10908 0.25012 1.00000
  Mg5 Mg 0.74970 0.14162 0.24985 1.00000
  Mg6 Mg 0.10855 0.75072 0.25001 1.00000
  Mg7 Mg 0.72997 0.14316 0.58409 1.00000
  Mg8 Mg 0.12772 0.72827 0.58446 1.00000
  Mg9 Mg 0.14325 0.12753 0.58413 1.00000
  Mg10 Mg 0.27050 0.85656 0.08434 1.00000
  Mg11 Mg 0.87216 0.27176 0.08436 1.00000
  Mg12 Mg 0.85695 0.87279 0.08393 1.00000
  Mg13 Mg 0.27003 0.85684 0.41591 1.00000
  Mg14 Mg 0.87228 0.27173 0.41554 1.00000
  Mg15 Mg 0.85675 0.87247 0.41587 1.00000
  Mg16 Mg 0.72950 0.14344 0.91566 1.00000
  Mg17 Mg 0.12784 0.72824 0.91564 1.00000
  Mg18 Mg 0.14305 0.12721 0.91607 1.00000
  Mg19 Mg 0.57458 0.36650 0.74998 1.00000
  Mg20 Mg 0.05889 0.57399 0.75001 1.00000
  Mg21 Mg 0.36686 0.05872 0.74998 1.00000
  Mg22 Mg 0.42542 0.63350 0.25002 1.00000
  Mg23 Mg 0.94111 0.42601 0.24999 1.00000
  Mg24 Mg 0.63314 0.94128 0.25002 1.00000
  Mg25 Mg 0.62661 0.94434 0.58318 1.00000
  Mg26 Mg 0.42916 0.62643 0.58314 1.00000
  Mg27 Mg 0.94434 0.42899 0.58339 1.00000
  Mg28 Mg 0.37339 0.05564 0.08333 1.00000
  Mg29 Mg 0.57080 0.37354 0.08316 1.00000
  Mg30 Mg 0.05565 0.57097 0.08323 1.00000
  Mg31 Mg 0.37339 0.05566 0.41682 1.00000
  Mg32 Mg 0.57084 0.37357 0.41686 1.00000
  Mg33 Mg 0.05566 0.57101 0.41661 1.00000
  Mg34 Mg 0.62661 0.94436 0.91667 1.00000
  Mg35 Mg 0.42920 0.62646 0.91684 1.00000
  Mg36 Mg 0.94435 0.42903 0.91677 1.00000
  Pb1 Pb 0.00074 0.99905 0.63371 1.00000
  Pb2 Pb 0.99963 0.00097 0.13374 1.00000
  Pb3 Pb 0.99926 0.00095 0.36629 1.00000
  Pb4 Pb 0.00037 0.99903 0.86626 1.00000
  Pb5 Pb 0.89369 0.70274 0.58452 1.00000
  Pb6 Pb 0.40311 0.89373 0.58457 1.00000
  Pb7 Pb 0.70304 0.40338 0.58456 1.00000
  Pb8 Pb 0.10628 0.29719 0.08460 1.00000
  Pb9 Pb 0.59684 0.10622 0.08450 1.00000
  Pb10 Pb 0.29698 0.59654 0.08467 1.00000
  Pb11 Pb 0.10631 0.29726 0.41548 1.00000
  Pb12 Pb 0.59689 0.10627 0.41543 1.00000
  Pb13 Pb 0.29696 0.59662 0.41544 1.00000
  Pb14 Pb 0.89372 0.70281 0.91540 1.00000
  Pb15 Pb 0.40316 0.89378 0.91550 1.00000
  Pb16 Pb 0.70302 0.40346 0.91533 1.00000
  Pb17 Pb 0.58694 0.10749 0.74993 1.00000
  Pb18 Pb 0.30598 0.58619 0.75003 1.00000
  Pb19 Pb 0.10759 0.30526 0.75009 1.00000
  Pb20 Pb 0.41306 0.89251 0.25007 1.00000
  Pb21 Pb 0.69402 0.41381 0.24997 1.00000
  Pb22 Pb 0.89241 0.69474 0.24991 1.00000
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