Navigation

HEAS Data Platform · Materials Science Database

CsPmMgCl6

Alexandria ALEX

Alex-ID: agm005074091 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsPmMgCl6
Alex-ID
agm005074091
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
322.30
ų
Cell a
6.9340
Å
Cell b
6.9339
Å
Cell c
7.7405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPmMgCl6
Cs
1.00 · 11.1%
Pm
1.00 · 11.1%
Mg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-2.5020
eV/atom
Corrected total energy
-37.2426
eV
Raw total energy
-37.2426
eV

Electronic Structure

Indirect band gap
5.0206
eV
Direct band gap
5.0294
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CsPm2Cl7 CsMgCl3 MgCl2

Computed at

2022-12-16 20:12:04.288202

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: agm005074091).

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 agm005074091
data_agm005074091
_cell_length_a     6.93397
_cell_length_b     6.93395
_cell_length_c     7.74054
_cell_angle_alpha  89.99813
_cell_angle_beta   90.00232
_cell_angle_gamma  60.00003
_cell_volume       322.30333
_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 0.99997 0.00000 0.99999 1.00000
  Pm1 Pm 0.33334 0.33336 0.49999 1.00000
  Mg1 Mg 0.66665 0.66667 0.49999 1.00000
  Cl1 Cl 0.97950 0.38966 0.30597 1.00000
  Cl2 Cl 0.38963 0.97953 0.69401 1.00000
  Cl3 Cl 0.63056 0.38994 0.69417 1.00000
  Cl4 Cl 0.97937 0.63088 0.69405 1.00000
  Cl5 Cl 0.38991 0.63060 0.30581 1.00000
  Cl6 Cl 0.63085 0.97941 0.30593 1.00000
Get direct link