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HEAS Data Platform · Materials Science Database

LiEr6B3O14

Alexandria ALEX

Alex-ID: agm005248938 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LiEr6B3O14
Alex-ID
agm005248938
Elements
4
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,133.91
ų
Cell a
8.3314
Å
Cell b
8.8070
Å
Cell c
15.4606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr6B3O14
Li
4.00 · 4.2%
Er
24.00 · 25.0%
B
12.00 · 12.5%
O
56.00 · 58.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-3.6250
eV/atom
Corrected total energy
-822.9498
eV
Raw total energy
-783.6216
eV

Electronic Structure

Indirect band gap
4.8750
eV
Direct band gap
4.8860
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D14_0_spg14

Decomposition

Li6Er(BO3)3 ErBO3 Er2O3

Computed at

2024-10-06 06:45:25

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: agm005248938).

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 agm005248938
data_agm005248938
_cell_length_a     8.33138
_cell_length_b     8.80703
_cell_length_c     15.46058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.70485
_cell_volume       1133.91439
_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 0.67368 0.56629 0.38945 1.00000
  Li2 Li 0.32632 0.43371 0.61055 1.00000
  Li3 Li 0.82632 0.93371 0.88945 1.00000
  Li4 Li 0.17368 0.06629 0.11055 1.00000
  Er1 Er 0.14293 0.69136 0.17840 1.00000
  Er2 Er 0.85707 0.30864 0.82160 1.00000
  Er3 Er 0.35707 0.80864 0.67840 1.00000
  Er4 Er 0.64293 0.19136 0.32160 1.00000
  Er5 Er 0.96178 0.94419 0.67308 1.00000
  Er6 Er 0.03822 0.05581 0.32692 1.00000
  Er7 Er 0.53822 0.55581 0.17308 1.00000
  Er8 Er 0.46178 0.44419 0.82692 1.00000
  Er9 Er 0.72478 0.57453 0.64315 1.00000
  Er10 Er 0.27522 0.42547 0.35685 1.00000
  Er11 Er 0.77522 0.92547 0.14315 1.00000
  Er12 Er 0.22478 0.07453 0.85685 1.00000
  Er13 Er 0.05027 0.71718 0.48706 1.00000
  Er14 Er 0.94973 0.28282 0.51294 1.00000
  Er15 Er 0.44973 0.78282 0.98706 1.00000
  Er16 Er 0.55027 0.21718 0.01294 1.00000
  Er17 Er 0.69885 0.93967 0.49668 1.00000
  Er18 Er 0.30115 0.06033 0.50332 1.00000
  Er19 Er 0.80115 0.56033 0.99668 1.00000
  Er20 Er 0.19885 0.43967 0.00332 1.00000
  Er21 Er 0.42022 0.83496 0.33396 1.00000
  Er22 Er 0.57978 0.16504 0.66604 1.00000
  Er23 Er 0.07978 0.66504 0.83396 1.00000
  Er24 Er 0.92022 0.33496 0.16604 1.00000
  B1 B 0.43190 0.96911 0.17266 1.00000
  B2 B 0.56810 0.03089 0.82734 1.00000
  B3 B 0.06810 0.53089 0.67266 1.00000
  B4 B 0.93190 0.46911 0.32734 1.00000
  B5 B 0.06626 0.85414 0.00127 1.00000
  B6 B 0.93374 0.14586 0.99873 1.00000
  B7 B 0.43374 0.64586 0.50127 1.00000
  B8 B 0.56626 0.35414 0.49873 1.00000
  B9 B 0.82005 0.77544 0.30824 1.00000
  B10 B 0.17995 0.22456 0.69176 1.00000
  B11 B 0.67995 0.72456 0.80824 1.00000
  B12 B 0.32005 0.27544 0.19176 1.00000
  O1 O 0.93886 0.82131 0.24911 1.00000
  O2 O 0.06114 0.17869 0.75089 1.00000
  O3 O 0.56114 0.67869 0.74911 1.00000
  O4 O 0.43886 0.32131 0.25089 1.00000
  O5 O 0.71214 0.40795 0.53320 1.00000
  O6 O 0.28786 0.59205 0.46680 1.00000
  O7 O 0.78786 0.09205 0.03320 1.00000
  O8 O 0.21214 0.90795 0.96680 1.00000
  O9 O 0.84214 0.77879 0.58038 1.00000
  O10 O 0.15786 0.22121 0.41962 1.00000
  O11 O 0.65786 0.72121 0.08038 1.00000
  O12 O 0.34214 0.27879 0.91962 1.00000
  O13 O 0.02927 0.88193 0.08674 1.00000
  O14 O 0.97073 0.11807 0.91326 1.00000
  O15 O 0.47073 0.61807 0.58674 1.00000
  O16 O 0.52927 0.38193 0.41326 1.00000
  O17 O 0.47053 0.99076 0.08705 1.00000
  O18 O 0.52947 0.00924 0.91295 1.00000
  O19 O 0.02947 0.50924 0.58705 1.00000
  O20 O 0.97053 0.49076 0.41295 1.00000
  O21 O 0.28536 0.91711 0.20397 1.00000
  O22 O 0.71464 0.08289 0.79603 1.00000
  O23 O 0.21464 0.58289 0.70397 1.00000
  O24 O 0.78536 0.41711 0.29603 1.00000
  O25 O 0.46029 0.27440 0.55085 1.00000
  O26 O 0.53971 0.72560 0.44915 1.00000
  O27 O 0.03971 0.22560 0.05085 1.00000
  O28 O 0.96029 0.77440 0.94915 1.00000
  O29 O 0.19207 0.89447 0.40156 1.00000
  O30 O 0.80793 0.10553 0.59844 1.00000
  O31 O 0.30793 0.60553 0.90156 1.00000
  O32 O 0.69207 0.39447 0.09844 1.00000
  O33 O 0.00900 0.53656 0.08993 1.00000
  O34 O 0.99100 0.46344 0.91007 1.00000
  O35 O 0.49100 0.96344 0.58993 1.00000
  O36 O 0.50900 0.03656 0.41007 1.00000
  O37 O 0.16218 0.87530 0.58498 1.00000
  O38 O 0.83782 0.12470 0.41502 1.00000
  O39 O 0.33782 0.62470 0.08498 1.00000
  O40 O 0.66218 0.37530 0.91502 1.00000
  O41 O 0.15329 0.87830 0.76874 1.00000
  O42 O 0.84671 0.12170 0.23126 1.00000
  O43 O 0.34671 0.62170 0.26874 1.00000
  O44 O 0.65329 0.37830 0.73126 1.00000
  O45 O 0.82562 0.78269 0.77801 1.00000
  O46 O 0.17438 0.21731 0.22199 1.00000
  O47 O 0.67438 0.71731 0.27801 1.00000
  O48 O 0.32562 0.28269 0.72199 1.00000
  O49 O 0.85090 0.79968 0.39528 1.00000
  O50 O 0.14910 0.20032 0.60472 1.00000
  O51 O 0.64910 0.70032 0.89528 1.00000
  O52 O 0.35090 0.29968 0.10472 1.00000
  O53 O 0.55311 0.99243 0.23334 1.00000
  O54 O 0.44689 0.00757 0.76666 1.00000
  O55 O 0.94689 0.50757 0.73334 1.00000
  O56 O 0.05311 0.49243 0.26666 1.00000
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