Cs3La5(AsO4)6

Alexandria ALEX

Alex-ID: agm017203231 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs3La5(AsO4)6

Alex-ID

agm017203231

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,270.42

Å³

Cell a

10.2018

Cell b

10.2018

Cell c

19.5678

α angle

67.60

β angle

67.60

γ angle

43.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3La5(AsO4)6

6.00 · 7.9%

10.00 · 13.2%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0071

eV/atom

Formation energy

-2.6764

eV/atom

Corrected total energy

-551.6097

Raw total energy

-517.8998

Electronic Structure

Indirect band gap

3.8320

Direct band gap

3.8340

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6D24_3_spg15

Decomposition

Cs3La(AsO4)2 LaAsO4

Computed at

2024-10-26 00:08:54.116405

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: agm017203231).

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 agm017203231
data_agm017203231
_cell_length_a     10.20178
_cell_length_b     10.20178
_cell_length_c     19.56777
_cell_angle_alpha  67.59638
_cell_angle_beta   67.59638
_cell_angle_gamma  43.14823
_cell_volume       1270.42116
_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 0.17335 0.97619 0.41851 1.00000
  Cs2 Cs 0.17194 0.82806 0.25000 1.00000
  Cs3 Cs 0.82806 0.17194 0.75000 1.00000
  Cs4 Cs 0.02381 0.82665 0.08149 1.00000
  Cs5 Cs 0.97619 0.17335 0.91851 1.00000
  Cs6 Cs 0.82665 0.02381 0.58149 1.00000
  La1 La 0.90940 0.65034 0.79224 1.00000
  La2 La 0.65034 0.90940 0.29224 1.00000
  La3 La 0.44061 0.26603 0.98026 1.00000
  La4 La 0.34966 0.09060 0.70776 1.00000
  La5 La 0.55939 0.73397 0.01974 1.00000
  La6 La 0.26603 0.44061 0.48026 1.00000
  La7 La 0.36023 0.63977 0.75000 1.00000
  La8 La 0.73397 0.55939 0.51974 1.00000
  La9 La 0.63977 0.36023 0.25000 1.00000
  La10 La 0.09060 0.34966 0.20776 1.00000
  As1 As 0.58431 0.82996 0.15803 1.00000
  As2 As 0.17004 0.41569 0.34197 1.00000
  As3 As 0.22735 0.05075 0.58408 1.00000
  As4 As 0.05075 0.22735 0.08408 1.00000
  As5 As 0.66867 0.48269 0.37970 1.00000
  As6 As 0.51731 0.33133 0.12030 1.00000
  As7 As 0.77265 0.94925 0.41592 1.00000
  As8 As 0.82996 0.58431 0.65803 1.00000
  As9 As 0.48269 0.66867 0.87970 1.00000
  As10 As 0.41569 0.17004 0.84197 1.00000
  As11 As 0.33133 0.51731 0.62030 1.00000
  As12 As 0.94925 0.77265 0.91592 1.00000
  O1 O 0.79321 0.00790 0.92805 1.00000
  O2 O 0.23503 0.95459 0.68012 1.00000
  O3 O 0.34547 0.85252 0.80967 1.00000
  O4 O 0.99210 0.20679 0.57195 1.00000
  O5 O 0.00322 0.59964 0.28222 1.00000
  O6 O 0.63141 0.25772 0.03470 1.00000
  O7 O 0.99678 0.40036 0.71778 1.00000
  O8 O 0.57550 0.66287 0.16544 1.00000
  O9 O 0.86453 0.38636 0.03423 1.00000
  O10 O 0.76497 0.04541 0.31988 1.00000
  O11 O 0.39397 0.30203 0.63180 1.00000
  O12 O 0.69773 0.83554 0.42451 1.00000
  O13 O 0.00790 0.79321 0.42805 1.00000
  O14 O 0.30227 0.16446 0.57549 1.00000
  O15 O 0.47531 0.51843 0.13300 1.00000
  O16 O 0.36859 0.74228 0.96530 1.00000
  O17 O 0.40036 0.99678 0.21778 1.00000
  O18 O 0.61364 0.13547 0.46577 1.00000
  O19 O 0.48157 0.52469 0.36700 1.00000
  O20 O 0.13547 0.61364 0.96577 1.00000
  O21 O 0.74228 0.36859 0.46530 1.00000
  O22 O 0.20762 0.28358 0.81286 1.00000
  O23 O 0.71642 0.79238 0.68714 1.00000
  O24 O 0.66287 0.57550 0.66544 1.00000
  O25 O 0.41473 0.07548 0.93571 1.00000
  O26 O 0.95459 0.23503 0.18012 1.00000
  O27 O 0.30203 0.39397 0.13180 1.00000
  O28 O 0.83554 0.69773 0.92451 1.00000
  O29 O 0.69797 0.60603 0.86820 1.00000
  O30 O 0.60603 0.69797 0.36820 1.00000
  O31 O 0.20679 0.99210 0.07195 1.00000
  O32 O 0.92452 0.58527 0.56429 1.00000
  O33 O 0.59964 0.00322 0.78222 1.00000
  O34 O 0.42450 0.33713 0.83456 1.00000
  O35 O 0.07548 0.41473 0.43571 1.00000
  O36 O 0.51843 0.47531 0.63300 1.00000
  O37 O 0.04541 0.76497 0.81988 1.00000
  O38 O 0.14748 0.65453 0.69033 1.00000
  O39 O 0.79238 0.71642 0.18714 1.00000
  O40 O 0.28358 0.20762 0.31286 1.00000
  O41 O 0.16446 0.30227 0.07549 1.00000
  O42 O 0.38636 0.86453 0.53423 1.00000
  O43 O 0.85252 0.34547 0.30967 1.00000
  O44 O 0.52469 0.48157 0.86700 1.00000
  O45 O 0.65453 0.14748 0.19033 1.00000
  O46 O 0.25772 0.63141 0.53470 1.00000
  O47 O 0.33713 0.42450 0.33456 1.00000
  O48 O 0.58527 0.92452 0.06429 1.00000

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