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Cs2Sr(FeP)6

Alexandria ALEX

Alex-ID: agm020439394 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sr(FeP)6
Alex-ID
agm020439394
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.01
ų
Cell a
8.5154
Å
Cell b
8.5154
Å
Cell c
7.0928
Å
α angle
68.97
°
β angle
68.97
°
γ angle
36.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr(FeP)6
Cs
2.00 · 13.3%
Sr
1.00 · 6.7%
Fe
6.00 · 40.0%
P
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.5488
eV/atom
Corrected total energy
-94.8692
eV
Raw total energy
-94.8692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
13.2531
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6D6_10_spg12

Decomposition

CsSr(FeP)4 Cs(FeP)2

Computed at

2024-11-02 20:20:58.087025

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: agm020439394).

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 agm020439394
data_agm020439394
_cell_length_a     8.51540
_cell_length_b     8.51540
_cell_length_c     7.09276
_cell_angle_alpha  68.96519
_cell_angle_beta   68.96519
_cell_angle_gamma  36.92580
_cell_volume       286.01032
_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 0.67120 0.67120 0.49965 1.00000
  Cs2 Cs 0.32880 0.32880 0.50035 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.74901 0.25099 0.00000 1.00000
  Fe2 Fe 0.08490 0.58401 0.99808 1.00000
  Fe3 Fe 0.41599 0.91510 0.00192 1.00000
  Fe4 Fe 0.58401 0.08490 0.99808 1.00000
  Fe5 Fe 0.91510 0.41599 0.00192 1.00000
  Fe6 Fe 0.25099 0.74901 0.00000 1.00000
  P1 P 0.89057 0.89057 0.16568 1.00000
  P2 P 0.22204 0.22204 0.16275 1.00000
  P3 P 0.55438 0.55438 0.17111 1.00000
  P4 P 0.44562 0.44562 0.82889 1.00000
  P5 P 0.77796 0.77796 0.83725 1.00000
  P6 P 0.10943 0.10943 0.83432 1.00000
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