Li4Ce8Ti3(As3O16)3

Alexandria ALEX

Alex-ID: agm010657262 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4Ce8Ti3(As3O16)3

Alex-ID

agm010657262

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,312.24

Å³

Cell a

9.7834

Cell b

9.7886

Cell c

13.7035

α angle

90.57

β angle

90.23

γ angle

90.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Ce8Ti3(As3O16)3

4.00 · 5.6%

8.00 · 11.1%

3.00 · 4.2%

9.00 · 12.5%

48.00 · 66.7%

Energy & Stability

Energy above hull

0.0794

eV/atom

Formation energy

-2.6537

eV/atom

Corrected total energy

-549.7188

Raw total energy

-516.0089

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0128

DOS at Fermi level

41.3964

Total magnetisation

3.5460

μB

Additional Information

Prototype ID

A3B4C8D9E48_0_spg1

Decomposition

LiCe2(AsO4)3 Li3AsO4 TiO4 CeO2 TiO2

Computed at

2025-02-08 06:44:09.770219

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: agm010657262).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010657262
data_agm010657262
_cell_length_a     9.78337
_cell_length_b     9.78858
_cell_length_c     13.70349
_cell_angle_alpha  90.57313
_cell_angle_beta   90.23018
_cell_angle_gamma  90.12358
_cell_volume       1312.23957
_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
  Li1 Li 0.26593 0.22013 0.18479 1.00000
  Li2 Li 0.23534 0.71772 0.68332 1.00000
  Li3 Li 0.73418 0.77966 0.81475 1.00000
  Li4 Li 0.76675 0.28659 0.31670 1.00000
  Ce1 Ce 0.48377 0.75113 0.12356 1.00000
  Ce2 Ce 0.01880 0.25378 0.62099 1.00000
  Ce3 Ce 0.51803 0.24567 0.88044 1.00000
  Ce4 Ce 0.97748 0.74859 0.37784 1.00000
  Ce5 Ce 0.04666 0.74488 0.88662 1.00000
  Ce6 Ce 0.45135 0.24692 0.38840 1.00000
  Ce7 Ce 0.95356 0.25328 0.11366 1.00000
  Ce8 Ce 0.54606 0.75391 0.61027 1.00000
  Ti1 Ti 0.12561 0.90790 0.14194 1.00000
  Ti2 Ti 0.37683 0.41006 0.64273 1.00000
  Ti3 Ti 0.87730 0.09047 0.85772 1.00000
  As1 As 0.62440 0.59132 0.35624 1.00000
  As2 As 0.41137 0.87543 0.85379 1.00000
  As3 As 0.09161 0.38257 0.35393 1.00000
  As4 As 0.59100 0.12040 0.14864 1.00000
  As5 As 0.90760 0.62048 0.64469 1.00000
  As6 As 0.24849 0.46410 0.01655 1.00000
  As7 As 0.25047 0.96566 0.51537 1.00000
  As8 As 0.75176 0.53565 0.98574 1.00000
  As9 As 0.74688 0.03596 0.48240 1.00000
  O1 O 0.13225 0.55741 0.95174 1.00000
  O2 O 0.36582 0.05752 0.44861 1.00000
  O3 O 0.86852 0.44107 0.04920 1.00000
  O4 O 0.63027 0.94165 0.54687 1.00000
  O5 O 0.45598 0.82149 0.96794 1.00000
  O6 O 0.05322 0.33046 0.46940 1.00000
  O7 O 0.55027 0.17111 0.03300 1.00000
  O8 O 0.94655 0.67451 0.52974 1.00000
  O9 O 0.35289 0.56772 0.08501 1.00000
  O10 O 0.15444 0.07169 0.58725 1.00000
  O11 O 0.64688 0.43199 0.91755 1.00000
  O12 O 0.84334 0.93072 0.41013 1.00000
  O13 O 0.51956 0.67448 0.27650 1.00000
  O14 O 0.98024 0.18227 0.76905 1.00000
  O15 O 0.47570 0.31644 0.73264 1.00000
  O16 O 0.02163 0.81803 0.23092 1.00000
  O17 O 0.08157 0.85413 0.01751 1.00000
  O18 O 0.41822 0.35341 0.51844 1.00000
  O19 O 0.91922 0.14389 0.98241 1.00000
  O20 O 0.58501 0.64126 0.47369 1.00000
  O21 O 0.25872 0.80236 0.81739 1.00000
  O22 O 0.24420 0.31001 0.31780 1.00000
  O23 O 0.74315 0.19481 0.18463 1.00000
  O24 O 0.75491 0.69323 0.68072 1.00000
  O25 O 0.60645 0.94645 0.15092 1.00000
  O26 O 0.89106 0.44648 0.64608 1.00000
  O27 O 0.39347 0.04949 0.85534 1.00000
  O28 O 0.10545 0.55672 0.35152 1.00000
  O29 O 0.89871 0.90521 0.84157 1.00000
  O30 O 0.60555 0.41672 0.34337 1.00000
  O31 O 0.10317 0.09319 0.15784 1.00000
  O32 O 0.40315 0.59581 0.65599 1.00000
  O33 O 0.66027 0.62885 0.06939 1.00000
  O34 O 0.84522 0.12496 0.56451 1.00000
  O35 O 0.34070 0.36984 0.93412 1.00000
  O36 O 0.15088 0.87549 0.43461 1.00000
  O37 O 0.03807 0.67407 0.72150 1.00000
  O38 O 0.46118 0.17587 0.22475 1.00000
  O39 O 0.96149 0.32670 0.27782 1.00000
  O40 O 0.53987 0.82670 0.77452 1.00000
  O41 O 0.83024 0.64791 0.90764 1.00000
  O42 O 0.66663 0.15254 0.40789 1.00000
  O43 O 0.16878 0.35199 0.09416 1.00000
  O44 O 0.33162 0.85040 0.59028 1.00000
  O45 O 0.30372 0.86615 0.16344 1.00000
  O46 O 0.19868 0.37365 0.66563 1.00000
  O47 O 0.69964 0.13294 0.83505 1.00000
  O48 O 0.79220 0.62795 0.33282 1.00000

Get direct link