Ba5LaSi6
Alexandria ALEXAlex-ID: agm005222540 · Space group: Pnma (#62)
Basic Information
Formula
Ba5LaSi6
Alex-ID
agm005222540
Elements
3
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,531.17
ų
Cell a
4.8866
Å
Cell b
17.3916
Å
Cell c
18.0168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5LaSi6
Ba
20.00 · 41.7%
La
4.00 · 8.3%
Si
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4823
eV/atom
Corrected total energy
-211.4682
eV
Raw total energy
-211.4681
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
24.3294
Total magnetisation
3.8249
μB
Additional Information
Prototype ID
AB5C6_20_spg62
Decomposition
Ba5LaSi6
Computed at
2022-12-15 15:46:15.826564
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: agm005222540).
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 agm005222540
data_agm005222540
_cell_length_a 4.88658
_cell_length_b 17.39164
_cell_length_c 18.01680
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1531.16853
_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 0.25000 0.07027 0.30658 1.00000
Ba2 Ba 0.25000 0.57027 0.19342 1.00000
Ba3 Ba 0.75000 0.92973 0.69342 1.00000
Ba4 Ba 0.75000 0.42973 0.80658 1.00000
Ba5 Ba 0.25000 0.07722 0.56020 1.00000
Ba6 Ba 0.25000 0.57722 0.93980 1.00000
Ba7 Ba 0.75000 0.92278 0.43980 1.00000
Ba8 Ba 0.75000 0.42278 0.06020 1.00000
Ba9 Ba 0.25000 0.32680 0.23110 1.00000
Ba10 Ba 0.25000 0.82680 0.26890 1.00000
Ba11 Ba 0.75000 0.67320 0.76890 1.00000
Ba12 Ba 0.75000 0.17320 0.73110 1.00000
Ba13 Ba 0.25000 0.33871 0.63063 1.00000
Ba14 Ba 0.25000 0.83871 0.86937 1.00000
Ba15 Ba 0.75000 0.66129 0.36937 1.00000
Ba16 Ba 0.75000 0.16129 0.13063 1.00000
Ba17 Ba 0.25000 0.47064 0.40871 1.00000
Ba18 Ba 0.25000 0.97064 0.09129 1.00000
Ba19 Ba 0.75000 0.52936 0.59129 1.00000
Ba20 Ba 0.75000 0.02936 0.90871 1.00000
La1 La 0.25000 0.25248 0.43169 1.00000
La2 La 0.25000 0.75248 0.06831 1.00000
La3 La 0.75000 0.74752 0.56831 1.00000
La4 La 0.75000 0.24752 0.93169 1.00000
Si1 Si 0.25000 0.04375 0.77761 1.00000
Si2 Si 0.25000 0.54375 0.72239 1.00000
Si3 Si 0.75000 0.95625 0.22239 1.00000
Si4 Si 0.75000 0.45625 0.27761 1.00000
Si5 Si 0.25000 0.14588 0.99570 1.00000
Si6 Si 0.25000 0.64588 0.50430 1.00000
Si7 Si 0.75000 0.85412 0.00430 1.00000
Si8 Si 0.75000 0.35412 0.49570 1.00000
Si9 Si 0.25000 0.15374 0.86030 1.00000
Si10 Si 0.25000 0.65374 0.63970 1.00000
Si11 Si 0.75000 0.84626 0.13970 1.00000
Si12 Si 0.75000 0.34626 0.36030 1.00000
Si13 Si 0.25000 0.28709 0.82125 1.00000
Si14 Si 0.25000 0.78709 0.67875 1.00000
Si15 Si 0.75000 0.71291 0.17875 1.00000
Si16 Si 0.75000 0.21291 0.32125 1.00000
Si17 Si 0.25000 0.36561 0.93480 1.00000
Si18 Si 0.25000 0.86561 0.56520 1.00000
Si19 Si 0.75000 0.63439 0.06520 1.00000
Si20 Si 0.75000 0.13439 0.43480 1.00000
Si21 Si 0.25000 0.77798 0.45753 1.00000
Si22 Si 0.25000 0.27798 0.04247 1.00000
Si23 Si 0.75000 0.22202 0.54247 1.00000
Si24 Si 0.75000 0.72202 0.95753 1.00000
