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CsScPCO7

Alexandria ALEX

Alex-ID: agm011348976 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CsScPCO7
Alex-ID
agm011348976
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
375.31
ų
Cell a
6.6115
Å
Cell b
5.4307
Å
Cell c
10.6917
Å
α angle
77.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsScPCO7
Cs
2.00 · 9.1%
Sc
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-2.6569
eV/atom
Corrected total energy
-171.5109
eV
Raw total energy
-161.6789
eV

Electronic Structure

Indirect band gap
0.0386
eV
Direct band gap
0.0500
eV
DOS at Fermi level
7.8720
Total magnetisation
1.9958
μB

Additional Information

Prototype ID

ABCDE7_51_spg4

Decomposition

Cs2Sc2(PO4)3 CsSc(CO3)2 ScPO4 CsO12 CO2

Computed at

2024-04-06 21:45:39

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: agm011348976).

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 agm011348976
data_agm011348976
_cell_length_a     6.61148
_cell_length_b     5.43072
_cell_length_c     10.69173
_cell_angle_alpha  77.86641
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.31173
_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 0.79009 0.90654 0.68151 1.00000
  Cs2 Cs 0.29009 0.09346 0.31849 1.00000
  Sc1 Sc 0.27014 0.26997 0.86737 1.00000
  Sc2 Sc 0.77014 0.73003 0.13263 1.00000
  P1 P 0.76906 0.31471 0.93541 1.00000
  P2 P 0.26906 0.68529 0.06459 1.00000
  C1 C 0.27263 0.44798 0.60586 1.00000
  C2 C 0.77263 0.55202 0.39414 1.00000
  O1 O 0.78977 0.46888 0.51405 1.00000
  O2 O 0.26665 0.20955 0.65525 1.00000
  O3 O 0.26207 0.59932 0.68402 1.00000
  O4 O 0.58170 0.29858 0.85111 1.00000
  O5 O 0.95778 0.29824 0.85211 1.00000
  O6 O 0.26826 0.90184 0.94439 1.00000
  O7 O 0.76961 0.57031 0.97810 1.00000
  O8 O 0.26961 0.42969 0.02190 1.00000
  O9 O 0.76826 0.09816 0.05561 1.00000
  O10 O 0.45778 0.70176 0.14789 1.00000
  O11 O 0.08170 0.70142 0.14889 1.00000
  O12 O 0.76207 0.40068 0.31598 1.00000
  O13 O 0.76665 0.79045 0.34475 1.00000
  O14 O 0.28977 0.53112 0.48595 1.00000
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