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CsMg4SnP2

Alexandria ALEX

Alex-ID: agm017487860 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsMg4SnP2
Alex-ID
agm017487860
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
224.04
ų
Cell a
4.4427
Å
Cell b
4.4427
Å
Cell c
11.3508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg4SnP2
Cs
1.00 · 12.5%
Mg
4.00 · 50.0%
Sn
1.00 · 12.5%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-25.5151
eV
Raw total energy
-25.5151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_21_spg123

Decomposition

CsMg4P3 Mg2Sn CsSn

Computed at

2025-02-05 14:01:19

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: agm017487860).

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 agm017487860
data_agm017487860
_cell_length_a     4.44271
_cell_length_b     4.44271
_cell_length_c     11.35076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.03718
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.50000 0.17662 1.00000
  Mg2 Mg 0.50000 0.00000 0.82338 1.00000
  Mg3 Mg 0.50000 0.00000 0.17662 1.00000
  Mg4 Mg 0.00000 0.50000 0.82338 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.28983 1.00000
  P2 P 0.50000 0.50000 0.71017 1.00000
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