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Cs2MgPS4

Alexandria ALEX

Alex-ID: agm004770168 · Space group: Fddd (#70)

Basic Information

Formula
Cs2MgPS4
Alex-ID
agm004770168
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
538.95
ų
Cell a
6.0019
Å
Cell b
7.7540
Å
Cell c
12.9128
Å
α angle
84.84
°
β angle
76.56
°
γ angle
67.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgPS4
Cs
4.00 · 25.0%
Mg
2.00 · 12.5%
P
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
-1.2054
eV/atom
Corrected total energy
-69.7401
eV
Raw total energy
-64.4325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1100
eV
DOS at Fermi level
8.2616
Total magnetisation
1.3975
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Cs3PS4 CsP15 Cs2Mg(PS3)2 MgS

Computed at

2022-07-17 03:59:51.063187

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: agm004770168).

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 agm004770168
data_agm004770168
_cell_length_a     6.00191
_cell_length_b     7.75404
_cell_length_c     12.91283
_cell_angle_alpha  84.83964
_cell_angle_beta   76.56152
_cell_angle_gamma  67.23089
_cell_volume       538.94787
_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 0.17693 0.00000 0.64613 1.00000
  Cs2 Cs 0.82307 1.00000 0.35387 1.00000
  Cs3 Cs 0.57307 0.50000 0.85387 1.00000
  Cs4 Cs 0.92693 0.50000 0.14613 1.00000
  Mg1 Mg 0.75000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32050 0.82122 0.09642 1.00000
  S2 S 0.23813 0.17878 0.90358 1.00000
  S3 S 0.85829 0.82122 0.90358 1.00000
  S4 S 0.58309 0.17878 0.09642 1.00000
  S5 S 0.42950 0.67878 0.40358 1.00000
  S6 S 0.51187 0.32122 0.59642 1.00000
  S7 S 0.89171 0.67878 0.59642 1.00000
  S8 S 0.16691 0.32122 0.40358 1.00000
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