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Cs3La(PO4)2

Alexandria ALEX

Alex-ID: agm040200871 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs3La(PO4)2
Alex-ID
agm040200871
Elements
4
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
540.80
ų
Cell a
5.7637
Å
Cell b
8.4014
Å
Cell c
11.2294
Å
α angle
84.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3La(PO4)2
Cs
6.00 · 21.4%
La
2.00 · 7.1%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9574
eV/atom
Corrected total energy
-198.7717
eV
Raw total energy
-187.5351
eV

Electronic Structure

Indirect band gap
4.1214
eV
Direct band gap
4.1214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1595
μB

Additional Information

Prototype ID

AB2C3D8_34_spg11

Decomposition

Cs3La(PO4)2

Computed at

2024-09-30 03:47:53.550083

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: agm040200871).

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 agm040200871
data_agm040200871
_cell_length_a     5.76372
_cell_length_b     8.40145
_cell_length_c     11.22944
_cell_angle_alpha  84.01436
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.80475
_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 0.75000 0.97914 0.82500 1.00000
  Cs2 Cs 0.25000 0.02086 0.17500 1.00000
  Cs3 Cs 0.75000 0.87951 0.42041 1.00000
  Cs4 Cs 0.25000 0.12049 0.57959 1.00000
  Cs5 Cs 0.25000 0.66991 0.92550 1.00000
  Cs6 Cs 0.75000 0.33009 0.07450 1.00000
  La1 La 0.75000 0.46169 0.66922 1.00000
  La2 La 0.25000 0.53831 0.33078 1.00000
  P1 P 0.25000 0.66254 0.58556 1.00000
  P2 P 0.25000 0.25506 0.86744 1.00000
  P3 P 0.75000 0.74494 0.13256 1.00000
  P4 P 0.75000 0.33746 0.41444 1.00000
  O1 O 0.25000 0.07075 0.86808 1.00000
  O2 O 0.97295 0.67485 0.20152 1.00000
  O3 O 0.47295 0.32515 0.79848 1.00000
  O4 O 0.02705 0.32515 0.79848 1.00000
  O5 O 0.25000 0.76639 0.46037 1.00000
  O6 O 0.75000 0.23361 0.53963 1.00000
  O7 O 0.25000 0.48484 0.55463 1.00000
  O8 O 0.75000 0.51516 0.44537 1.00000
  O9 O 0.52684 0.30416 0.34327 1.00000
  O10 O 0.02684 0.69584 0.65673 1.00000
  O11 O 0.47316 0.69584 0.65673 1.00000
  O12 O 0.97316 0.30416 0.34327 1.00000
  O13 O 0.75000 0.69211 0.00493 1.00000
  O14 O 0.25000 0.30789 0.99507 1.00000
  O15 O 0.75000 0.92925 0.13192 1.00000
  O16 O 0.52705 0.67485 0.20152 1.00000
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