Li6Ce(BO3)3

Alexandria ALEX

Alex-ID: agm008961853 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Li6Ce(BO3)3

Alex-ID

agm008961853

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

815.73

Å³

Cell a

6.8273

Cell b

16.8272

Cell c

7.3691

α angle

90.00

β angle

105.52

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li6Ce(BO3)3

24.00 · 31.6%

4.00 · 5.3%

12.00 · 15.8%

36.00 · 47.4%

Energy & Stability

Energy above hull

0.0044

eV/atom

Formation energy

-2.7785

eV/atom

Corrected total energy

-539.4553

Raw total energy

-514.1728

Electronic Structure

Indirect band gap

0.1427

Direct band gap

0.1448

DOS at Fermi level

19.8060

Total magnetisation

4.0008

μB

Additional Information

Prototype ID

AB3C6D9_3_spg14

Decomposition

Li6B4O9 Li3BO3 CeB6 Ce7O12

Computed at

2025-03-01 09:09:25

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: agm008961853).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008961853
data_agm008961853
_cell_length_a     6.82727
_cell_length_b     16.82718
_cell_length_c     7.36912
_cell_angle_alpha  90.00000
_cell_angle_beta   105.51698
_cell_angle_gamma  90.00000
_cell_volume       815.73480
_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 0.05545 0.96481 0.69302 1.00000
  Li2 Li 0.94455 0.03519 0.30698 1.00000
  Li3 Li 0.44455 0.46481 0.30698 1.00000
  Li4 Li 0.55545 0.53519 0.69302 1.00000
  Li5 Li 0.08145 0.55049 0.14090 1.00000
  Li6 Li 0.91855 0.44951 0.85910 1.00000
  Li7 Li 0.41855 0.05049 0.85910 1.00000
  Li8 Li 0.58145 0.94951 0.14090 1.00000
  Li9 Li 0.16987 0.47042 0.54641 1.00000
  Li10 Li 0.83013 0.52958 0.45359 1.00000
  Li11 Li 0.33013 0.97042 0.45359 1.00000
  Li12 Li 0.66987 0.02958 0.54641 1.00000
  Li13 Li 0.13164 0.70493 0.28666 1.00000
  Li14 Li 0.86836 0.29507 0.71334 1.00000
  Li15 Li 0.36836 0.20493 0.71334 1.00000
  Li16 Li 0.63164 0.79507 0.28666 1.00000
  Li17 Li 0.05302 0.79749 0.55720 1.00000
  Li18 Li 0.94698 0.20251 0.44280 1.00000
  Li19 Li 0.44698 0.29749 0.44280 1.00000
  Li20 Li 0.55302 0.70251 0.55720 1.00000
  Li21 Li 0.17560 0.99665 0.07289 1.00000
  Li22 Li 0.82440 0.00335 0.92711 1.00000
  Li23 Li 0.32440 0.49665 0.92711 1.00000
  Li24 Li 0.67560 0.50335 0.07289 1.00000
  Ce1 Ce 0.34702 0.68933 0.91971 1.00000
  Ce2 Ce 0.65298 0.31067 0.08029 1.00000
  Ce3 Ce 0.15298 0.18933 0.08029 1.00000
  Ce4 Ce 0.84702 0.81067 0.91971 1.00000
  B1 B 0.00306 0.88247 0.28983 1.00000
  B2 B 0.99694 0.11753 0.71017 1.00000
  B3 B 0.49694 0.38247 0.71017 1.00000
  B4 B 0.50306 0.61753 0.28983 1.00000
  B5 B 0.18680 0.61247 0.55661 1.00000
  B6 B 0.81320 0.38753 0.44339 1.00000
  B7 B 0.31320 0.11247 0.44339 1.00000
  B8 B 0.68680 0.88753 0.55661 1.00000
  B9 B 0.33883 0.86614 0.91858 1.00000
  B10 B 0.66117 0.13386 0.08142 1.00000
  B11 B 0.16117 0.36614 0.08142 1.00000
  B12 B 0.83883 0.63386 0.91858 1.00000
  O1 O 0.32477 0.94698 0.91827 1.00000
  O2 O 0.67523 0.05302 0.08173 1.00000
  O3 O 0.17523 0.44698 0.08173 1.00000
  O4 O 0.82477 0.55302 0.91827 1.00000
  O5 O 0.22092 0.69429 0.57034 1.00000
  O6 O 0.77908 0.30571 0.42966 1.00000
  O7 O 0.27908 0.19429 0.42966 1.00000
  O8 O 0.72092 0.80571 0.57034 1.00000
  O9 O 0.17010 0.81796 0.84232 1.00000
  O10 O 0.82990 0.18204 0.15768 1.00000
  O11 O 0.32990 0.31796 0.15768 1.00000
  O12 O 0.67010 0.68204 0.84232 1.00000
  O13 O 0.27026 0.56673 0.71773 1.00000
  O14 O 0.72974 0.43327 0.28227 1.00000
  O15 O 0.22974 0.06673 0.28227 1.00000
  O16 O 0.77026 0.93327 0.71773 1.00000
  O17 O 0.41049 0.41360 0.53536 1.00000
  O18 O 0.58951 0.58640 0.46464 1.00000
  O19 O 0.08951 0.91360 0.46464 1.00000
  O20 O 0.91049 0.08640 0.53536 1.00000
  O21 O 0.07563 0.57549 0.39456 1.00000
  O22 O 0.92437 0.42451 0.60544 1.00000
  O23 O 0.42437 0.07549 0.60544 1.00000
  O24 O 0.57563 0.92451 0.39456 1.00000
  O25 O 0.54041 0.42958 0.87253 1.00000
  O26 O 0.45959 0.57042 0.12747 1.00000
  O27 O 0.95959 0.92958 0.12747 1.00000
  O28 O 0.04041 0.07042 0.87253 1.00000
  O29 O 0.02350 0.67190 0.00330 1.00000
  O30 O 0.97650 0.32810 0.99670 1.00000
  O31 O 0.47650 0.17190 0.99670 1.00000
  O32 O 0.52350 0.82810 0.00330 1.00000
  O33 O 0.04845 0.19835 0.73428 1.00000
  O34 O 0.95155 0.80165 0.26572 1.00000
  O35 O 0.45155 0.69835 0.26572 1.00000
  O36 O 0.54845 0.30165 0.73428 1.00000

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