Ba19Na29Li13
Alexandria ALEXAlex-ID: agm005226962 · Space group: F-43m (#216)
Basic Information
Formula
Ba19Na29Li13
Alex-ID
agm005226962
Elements
3
Sites
122
Space group
F-43m (#216)
Crystal system
cubic
Volume
5,086.21
ų
Cell a
19.3035
Å
Cell b
19.3035
Å
Cell c
19.3035
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba19Na29Li13
Ba
38.00 · 31.1%
Na
58.00 · 47.5%
Li
26.00 · 21.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.0135
eV/atom
Corrected total energy
-200.9693
eV
Raw total energy
-200.9693
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
84.6914
Total magnetisation
0.0007
μB
Additional Information
Prototype ID
A13B19C29_0_spg216
Decomposition
Ba19Na29Li13
Computed at
2023-04-30 08:41:37.349476
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: agm005226962).
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 agm005226962
data_agm005226962
_cell_length_a 19.30352
_cell_length_b 19.30352
_cell_length_c 19.30352
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 5086.21200
_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
Ba1 Ba 0.04315 0.63948 0.27422 1.00000
Ba2 Ba 0.27422 0.63948 0.04315 1.00000
Ba3 Ba 0.65575 0.65575 0.03276 1.00000
Ba4 Ba 0.49643 0.49643 0.12740 1.00000
Ba5 Ba 0.04315 0.04315 0.27422 1.00000
Ba6 Ba 0.90694 0.27918 0.90694 1.00000
Ba7 Ba 0.90694 0.90694 0.90694 1.00000
Ba8 Ba 0.49643 0.12740 0.49643 1.00000
Ba9 Ba 0.04315 0.27422 0.04315 1.00000
Ba10 Ba 0.40554 0.40554 0.78338 1.00000
Ba11 Ba 0.04315 0.27422 0.63948 1.00000
Ba12 Ba 0.90694 0.90694 0.27918 1.00000
Ba13 Ba 0.27918 0.90694 0.90694 1.00000
Ba14 Ba 0.12740 0.87974 0.49643 1.00000
Ba15 Ba 0.49643 0.49643 0.87974 1.00000
Ba16 Ba 0.12740 0.49643 0.87974 1.00000
Ba17 Ba 0.63948 0.04315 0.27422 1.00000
Ba18 Ba 0.87974 0.49643 0.49643 1.00000
Ba19 Ba 0.87974 0.49643 0.12740 1.00000
Ba20 Ba 0.75000 0.75000 0.75000 1.00000
Ba21 Ba 0.65575 0.03276 0.65575 1.00000
Ba22 Ba 0.78338 0.40554 0.40554 1.00000
Ba23 Ba 0.49643 0.12740 0.87974 1.00000
Ba24 Ba 0.49643 0.87974 0.49643 1.00000
Ba25 Ba 0.40554 0.40554 0.40554 1.00000
Ba26 Ba 0.27422 0.04315 0.04315 1.00000
Ba27 Ba 0.04315 0.63948 0.04315 1.00000
Ba28 Ba 0.27422 0.04315 0.63948 1.00000
Ba29 Ba 0.40554 0.78338 0.40554 1.00000
Ba30 Ba 0.65575 0.65575 0.65575 1.00000
Ba31 Ba 0.12740 0.49643 0.49643 1.00000
Ba32 Ba 0.03276 0.65575 0.65575 1.00000
Ba33 Ba 0.63948 0.04315 0.04315 1.00000
Ba34 Ba 0.87974 0.12740 0.49643 1.00000
Ba35 Ba 0.49643 0.87974 0.12740 1.00000
Ba36 Ba 0.50000 0.50000 0.50000 1.00000
Ba37 Ba 0.63948 0.27422 0.04315 1.00000
Ba38 Ba 0.04315 0.04315 0.63948 1.00000
Na1 Na 0.51212 0.69862 0.89463 1.00000
Na2 Na 0.26771 0.26771 0.83327 1.00000
Na3 Na 0.63132 0.26771 0.26771 1.00000
Na4 Na 0.04975 0.85075 0.04975 1.00000
Na5 Na 0.08165 0.76274 0.76274 1.00000
Na6 Na 0.76274 0.08165 0.39287 1.00000
Na7 Na 0.04975 0.04975 0.85075 1.00000
Na8 Na 0.83327 0.26771 0.63132 1.00000
Na9 Na 0.69862 0.89463 0.89463 1.00000
Na10 Na 0.45487 0.26678 0.63918 1.00000
Na11 Na 0.26771 0.63132 0.83327 1.00000
Na12 Na 0.63918 0.26678 0.45487 1.00000
Na13 Na 0.26771 0.63132 0.26771 1.00000
Na14 Na 0.63918 0.45487 0.63918 1.00000
Na15 Na 0.63132 0.83327 0.26771 1.00000
Na16 Na 0.45487 0.63918 0.63918 1.00000
Na17 Na 0.08165 0.39287 0.76274 1.00000
Na18 Na 0.51212 0.89463 0.69862 1.00000
Na19 Na 0.63918 0.63918 0.45487 1.00000
Na20 Na 0.89463 0.69862 0.89463 1.00000
Na21 Na 0.76274 0.76274 0.08165 1.00000
Na22 Na 0.63918 0.63918 0.26678 1.00000
Na23 Na 0.63918 0.45487 0.26678 1.00000
Na24 Na 0.39287 0.76274 0.08165 1.00000
Na25 Na 0.04975 0.04975 0.04975 1.00000
Na26 Na 0.84033 0.15967 0.84033 1.00000
Na27 Na 0.84033 0.15967 0.15967 1.00000
Na28 Na 0.63132 0.26771 0.83327 1.00000
Na29 Na 0.26771 0.83327 0.63132 1.00000
Na30 Na 0.39287 0.76274 0.76274 1.00000
Na31 Na 0.63918 0.26678 0.63918 1.00000
Na32 Na 0.84033 0.84033 0.15967 1.00000
Na33 Na 0.89463 0.89463 0.51212 1.00000
Na34 Na 0.51212 0.89463 0.89463 1.00000
Na35 Na 0.76274 0.39287 0.76274 1.00000
Na36 Na 0.85075 0.04975 0.04975 1.00000
Na37 Na 0.76274 0.08165 0.76274 1.00000
Na38 Na 0.15967 0.15967 0.84033 1.00000
Na39 Na 0.08165 0.76274 0.39287 1.00000
Na40 Na 0.83327 0.63132 0.26771 1.00000
Na41 Na 0.89463 0.51212 0.69862 1.00000
Na42 Na 0.76274 0.39287 0.08165 1.00000
Na43 Na 0.69862 0.89463 0.51212 1.00000
Na44 Na 0.83327 0.26771 0.26771 1.00000
Na45 Na 0.39287 0.08165 0.76274 1.00000
Na46 Na 0.26771 0.26771 0.63132 1.00000
Na47 Na 0.69862 0.51212 0.89463 1.00000
Na48 Na 0.26771 0.83327 0.26771 1.00000
Na49 Na 0.45487 0.63918 0.26678 1.00000
Na50 Na 0.26678 0.63918 0.63918 1.00000
Na51 Na 0.89463 0.51212 0.89463 1.00000
Na52 Na 0.89463 0.89463 0.69862 1.00000
Na53 Na 0.15967 0.84033 0.15967 1.00000
Na54 Na 0.89463 0.69862 0.51212 1.00000
Na55 Na 0.15967 0.84033 0.84033 1.00000
Na56 Na 0.26678 0.63918 0.45487 1.00000
Na57 Na 0.26678 0.45487 0.63918 1.00000
Na58 Na 0.76274 0.76274 0.39287 1.00000
Li1 Li 0.18209 0.18209 0.18209 1.00000
Li2 Li 0.18209 0.18209 0.45373 1.00000
Li3 Li 0.99442 0.45358 0.27600 1.00000
Li4 Li 0.38728 0.38728 0.11272 1.00000
Li5 Li 0.45373 0.18209 0.18209 1.00000
Li6 Li 0.28906 0.28906 0.13282 1.00000
Li7 Li 0.11272 0.38728 0.38728 1.00000
Li8 Li 0.27600 0.27600 0.99442 1.00000
Li9 Li 0.45358 0.27600 0.99442 1.00000
Li10 Li 0.27600 0.99442 0.45358 1.00000
Li11 Li 0.18209 0.45373 0.18209 1.00000
Li12 Li 0.27600 0.45358 0.27600 1.00000
Li13 Li 0.27600 0.27600 0.45358 1.00000
Li14 Li 0.45358 0.27600 0.27600 1.00000
Li15 Li 0.27600 0.99442 0.27600 1.00000
Li16 Li 0.13282 0.28906 0.28906 1.00000
Li17 Li 0.28906 0.13282 0.28906 1.00000
Li18 Li 0.45358 0.99442 0.27600 1.00000
Li19 Li 0.38728 0.11272 0.38728 1.00000
Li20 Li 0.28906 0.28906 0.28906 1.00000
Li21 Li 0.27600 0.45358 0.99442 1.00000
Li22 Li 0.11272 0.38728 0.11272 1.00000
Li23 Li 0.99442 0.27600 0.45358 1.00000
Li24 Li 0.38728 0.11272 0.11272 1.00000
Li25 Li 0.99442 0.27600 0.27600 1.00000
Li26 Li 0.11272 0.11272 0.38728 1.00000
