CsAlCo(PO4)2

Alexandria ALEX

Alex-ID: agm010928074 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

CsAlCo(PO4)2

Alex-ID

agm010928074

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

447.03

Å³

Cell a

10.4008

Cell b

10.4008

Cell c

9.3893

α angle

63.53

β angle

116.47

γ angle

150.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsAlCo(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0075

eV/atom

Formation energy

-2.7183

eV/atom

Corrected total energy

-195.0972

Raw total energy

-180.1126

Electronic Structure

Indirect band gap

3.2242

Direct band gap

3.2626

DOS at Fermi level

0.0000

Total magnetisation

6.0032

μB

Additional Information

Prototype ID

ABCD2E8_23_spg9

Decomposition

CsCoPO4 AlPO4

Computed at

2025-01-06 20:30:35

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: agm010928074).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010928074
data_agm010928074
_cell_length_a     10.40075
_cell_length_b     10.40075
_cell_length_c     9.38934
_cell_angle_alpha  63.52867
_cell_angle_beta   116.47133
_cell_angle_gamma  150.26243
_cell_volume       447.03459
_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 0.24607 0.25355 0.74795 1.00000
  Cs2 Cs 0.74645 0.75393 0.24795 1.00000
  Al1 Al 0.92861 0.60274 0.07776 1.00000
  Al2 Al 0.39726 0.07139 0.57776 1.00000
  Co1 Co 0.65820 0.97097 0.42876 1.00000
  Co2 Co 0.02903 0.34180 0.92876 1.00000
  P1 P 0.15544 0.46010 0.26152 1.00000
  P2 P 0.41512 0.10702 0.23979 1.00000
  P3 P 0.89298 0.58488 0.73979 1.00000
  P4 P 0.53990 0.84456 0.76152 1.00000
  O1 O 0.03756 0.51768 0.16597 1.00000
  O2 O 0.48868 0.01376 0.32646 1.00000
  O3 O 0.98624 0.51132 0.82646 1.00000
  O4 O 0.48232 0.96244 0.66597 1.00000
  O5 O 0.67087 0.90132 0.65973 1.00000
  O6 O 0.86830 0.62739 0.86153 1.00000
  O7 O 0.37261 0.13170 0.36153 1.00000
  O8 O 0.09868 0.32913 0.15973 1.00000
  O9 O 0.15366 0.91131 0.12243 1.00000
  O10 O 0.02903 0.27560 0.41716 1.00000
  O11 O 0.72440 0.97097 0.91716 1.00000
  O12 O 0.08869 0.84634 0.62243 1.00000
  O13 O 0.61945 0.37069 0.63632 1.00000
  O14 O 0.28670 0.54588 0.80459 1.00000
  O15 O 0.45412 0.71330 0.30459 1.00000
  O16 O 0.62931 0.38055 0.13632 1.00000

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