Sr19Li44
Alexandria ALEXAlex-ID: agm006226979 · Space group: I-42d (#122)
Basic Information
Formula
Sr19Li44
Alex-ID
agm006226979
Elements
2
Sites
126
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
3,882.22
ų
Cell a
15.7386
Å
Cell b
15.7386
Å
Cell c
19.2221
Å
α angle
114.17
°
β angle
114.17
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr19Li44
Sr
38.00 · 30.2%
Li
88.00 · 69.8%
Energy & Stability
Energy above hull
0.0025
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-232.3073
eV
Raw total energy
-232.3073
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
75.5130
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A19B44_0_spg122
Decomposition
Li Sr
Computed at
2024-11-04 04:33:44
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: agm006226979).
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 agm006226979
data_agm006226979
_cell_length_a 15.73862
_cell_length_b 15.73862
_cell_length_c 19.22209
_cell_angle_alpha 114.16644
_cell_angle_beta 114.16644
_cell_angle_gamma 90.00000
_cell_volume 3882.21714
_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
Sr1 Sr 0.75000 0.25000 0.50000 1.00000
Sr2 Sr 0.50000 0.50000 0.00000 1.00000
Sr3 Sr 0.09520 0.09520 0.19041 1.00000
Sr4 Sr 0.15480 0.65480 0.30959 1.00000
Sr5 Sr 0.90480 0.90480 0.80959 1.00000
Sr6 Sr 0.34520 0.84520 0.69041 1.00000
Sr7 Sr 0.20123 0.21478 0.59999 1.00000
Sr8 Sr 0.04877 0.36479 0.90001 1.00000
Sr9 Sr 0.39875 0.38521 0.59999 1.00000
Sr10 Sr 0.85125 0.53522 0.90001 1.00000
Sr11 Sr 0.78522 0.60125 0.40001 1.00000
Sr12 Sr 0.46478 0.95123 0.09999 1.00000
Sr13 Sr 0.61479 0.79877 0.40001 1.00000
Sr14 Sr 0.63521 0.14875 0.09999 1.00000
Sr15 Sr 0.09230 0.29818 0.40590 1.00000
Sr16 Sr 0.15770 0.64228 0.09410 1.00000
Sr17 Sr 0.31360 0.10772 0.40590 1.00000
Sr18 Sr 0.93640 0.45182 0.09410 1.00000
Sr19 Sr 0.70182 0.68640 0.59410 1.00000
Sr20 Sr 0.54818 0.84230 0.90590 1.00000
Sr21 Sr 0.89228 0.90770 0.59410 1.00000
Sr22 Sr 0.35772 0.06360 0.90590 1.00000
Sr23 Sr 0.81071 0.99592 0.00134 1.00000
Sr24 Sr 0.43929 0.74459 0.49866 1.00000
Sr25 Sr 0.19062 0.00541 0.00134 1.00000
Sr26 Sr 0.05938 0.75408 0.49866 1.00000
Sr27 Sr 0.00408 0.80938 0.99866 1.00000
Sr28 Sr 0.24592 0.56071 0.50134 1.00000
Sr29 Sr 0.99459 0.18929 0.99866 1.00000
Sr30 Sr 0.25541 0.94062 0.50134 1.00000
Sr31 Sr 0.97792 0.18188 0.65111 1.00000
Sr32 Sr 0.27208 0.28077 0.84889 1.00000
Sr33 Sr 0.67319 0.46923 0.65111 1.00000
Sr34 Sr 0.57681 0.56812 0.84889 1.00000
Sr35 Sr 0.81812 0.32681 0.34889 1.00000
Sr36 Sr 0.43188 0.72792 0.15111 1.00000
Sr37 Sr 0.53077 0.02208 0.34889 1.00000
Sr38 Sr 0.71923 0.42319 0.15111 1.00000
Li1 Li 0.16322 0.02143 0.67535 1.00000
Li2 Li 0.08678 0.09608 0.82465 1.00000
Li3 Li 0.51213 0.65392 0.67535 1.00000
Li4 Li 0.73787 0.72857 0.82465 1.00000
Li5 Li 0.97857 0.48788 0.32465 1.00000
Li6 Li 0.27143 0.91322 0.17535 1.00000
Li7 Li 0.34608 0.83678 0.32465 1.00000
Li8 Li 0.90392 0.26212 0.17535 1.00000
Li9 Li 0.23784 0.26396 0.17523 1.00000
Li10 Li 0.01216 0.83873 0.32477 1.00000
Li11 Li 0.93739 0.91127 0.17523 1.00000
Li12 Li 0.31261 0.48604 0.32477 1.00000
Li13 Li 0.73604 0.06261 0.82477 1.00000
Li14 Li 0.51396 0.98784 0.67523 1.00000
Li15 Li 0.08873 0.76216 0.82477 1.00000
Li16 Li 0.16127 0.68739 0.67523 1.00000
Li17 Li 0.12500 0.41632 0.75000 1.00000
Li18 Li 0.62500 0.33368 0.75000 1.00000
Li19 Li 0.58368 0.37500 0.25000 1.00000
Li20 Li 0.66632 0.87500 0.25000 1.00000
Li21 Li 0.86821 0.11621 0.76208 1.00000
Li22 Li 0.38179 0.10413 0.73792 1.00000
Li23 Li 0.89387 0.64587 0.76208 1.00000
Li24 Li 0.35613 0.63379 0.73792 1.00000
Li25 Li 0.88379 0.10613 0.23792 1.00000
Li26 Li 0.36621 0.61821 0.26208 1.00000
Li27 Li 0.35413 0.13179 0.23792 1.00000
Li28 Li 0.89587 0.64387 0.26208 1.00000
Li29 Li 0.29376 0.31810 0.36328 1.00000
Li30 Li 0.95624 0.70481 0.13672 1.00000
Li31 Li 0.06953 0.04519 0.36328 1.00000
Li32 Li 0.18047 0.43190 0.13672 1.00000
Li33 Li 0.68190 0.93047 0.63672 1.00000
Li34 Li 0.56810 0.04376 0.86328 1.00000
Li35 Li 0.95481 0.70624 0.63672 1.00000
Li36 Li 0.29519 0.81953 0.86328 1.00000
Li37 Li 0.18249 0.47385 0.63172 1.00000
Li38 Li 0.06751 0.59213 0.86828 1.00000
Li39 Li 0.44924 0.15787 0.63172 1.00000
Li40 Li 0.80076 0.27615 0.86828 1.00000
Li41 Li 0.52615 0.55076 0.36828 1.00000
Li42 Li 0.72385 0.93249 0.13172 1.00000
Li43 Li 0.84213 0.81751 0.36828 1.00000
Li44 Li 0.40787 0.19924 0.13172 1.00000
Li45 Li 0.33109 0.46712 0.78674 1.00000
Li46 Li 0.91891 0.43038 0.71326 1.00000
Li47 Li 0.45565 0.31962 0.78674 1.00000
Li48 Li 0.79435 0.28288 0.71326 1.00000
Li49 Li 0.53288 0.54435 0.21326 1.00000
Li50 Li 0.71712 0.08109 0.28674 1.00000
Li51 Li 0.68038 0.66891 0.21326 1.00000
Li52 Li 0.56962 0.20565 0.28674 1.00000
Li53 Li 0.99158 0.36044 0.56646 1.00000
Li54 Li 0.25842 0.54398 0.93354 1.00000
Li55 Li 0.57489 0.20602 0.56646 1.00000
Li56 Li 0.67511 0.38956 0.93354 1.00000
Li57 Li 0.63956 0.42511 0.43354 1.00000
Li58 Li 0.61044 0.74158 0.06646 1.00000
Li59 Li 0.79398 0.00842 0.43354 1.00000
Li60 Li 0.45602 0.32489 0.06646 1.00000
Li61 Li 0.43981 0.34116 0.31078 1.00000
Li62 Li 0.81019 0.78039 0.18922 1.00000
Li63 Li 0.87097 0.96961 0.31078 1.00000
Li64 Li 0.37903 0.40884 0.18922 1.00000
Li65 Li 0.65884 0.12903 0.68922 1.00000
Li66 Li 0.59116 0.18981 0.81078 1.00000
Li67 Li 0.03039 0.56019 0.68922 1.00000
Li68 Li 0.21961 0.62097 0.81078 1.00000
Li69 Li 0.23611 0.25222 0.01406 1.00000
Li70 Li 0.01389 0.98815 0.48594 1.00000
Li71 Li 0.77796 0.76185 0.01406 1.00000
Li72 Li 0.47204 0.49778 0.48594 1.00000
Li73 Li 0.74778 0.22204 0.98594 1.00000
Li74 Li 0.50222 0.98611 0.51406 1.00000
Li75 Li 0.23815 0.76389 0.98594 1.00000
Li76 Li 0.01185 0.52796 0.51406 1.00000
Li77 Li 0.11225 0.37500 0.25000 1.00000
Li78 Li 0.13775 0.87500 0.25000 1.00000
Li79 Li 0.62500 0.86225 0.75000 1.00000
Li80 Li 0.12500 0.88775 0.75000 1.00000
Li81 Li 0.50029 0.27905 0.43736 1.00000
Li82 Li 0.74971 0.59169 0.06264 1.00000
Li83 Li 0.93707 0.15831 0.43736 1.00000
Li84 Li 0.31293 0.47095 0.06264 1.00000
Li85 Li 0.72095 0.06293 0.56264 1.00000
Li86 Li 0.52905 0.25029 0.93736 1.00000
Li87 Li 0.84169 0.49971 0.56264 1.00000
Li88 Li 0.40831 0.68707 0.93736 1.00000
