Ti24Pb19
Alexandria ALEXAlex-ID: agm005230149 · Space group: P2/m (#10)
Basic Information
Formula
Ti24Pb19
Alex-ID
agm005230149
Elements
2
Sites
43
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
896.22
ų
Cell a
5.8096
Å
Cell b
9.4417
Å
Cell c
16.3388
Å
α angle
90.00
°
β angle
90.03
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti24Pb19
Ti
24.00 · 55.8%
Pb
19.00 · 44.2%
Energy & Stability
Energy above hull
0.0075
eV/atom
Formation energy
-0.0407
eV/atom
Corrected total energy
-261.6858
eV
Raw total energy
-261.6858
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
51.1233
Total magnetisation
-0.0079
μB
Additional Information
Prototype ID
A19B24_1_spg10
Decomposition
Ti3Pb Pb
Computed at
2024-10-08 18:10:16
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: agm005230149).
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 agm005230149
data_agm005230149
_cell_length_a 5.80959
_cell_length_b 9.44167
_cell_length_c 16.33878
_cell_angle_alpha 90.00028
_cell_angle_beta 90.03005
_cell_angle_gamma 89.99879
_cell_volume 896.21905
_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
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Ti2 Ti 0.50000 0.00000 0.50000 1.00000
Ti3 Ti 0.49755 0.25048 0.24833 1.00000
Ti4 Ti 0.50245 0.74952 0.75167 1.00000
Ti5 Ti 0.49755 0.74952 0.24833 1.00000
Ti6 Ti 0.50245 0.25048 0.75167 1.00000
Ti7 Ti 0.00000 0.50000 0.00000 1.00000
Ti8 Ti 0.00000 0.00000 0.50000 1.00000
Ti9 Ti 0.99898 0.24899 0.24744 1.00000
Ti10 Ti 0.00102 0.75101 0.75256 1.00000
Ti11 Ti 0.99898 0.75102 0.24744 1.00000
Ti12 Ti 0.00102 0.24898 0.75256 1.00000
Ti13 Ti 0.25082 0.49999 0.34173 1.00000
Ti14 Ti 0.24451 0.00000 0.84429 1.00000
Ti15 Ti 0.24181 0.76503 0.07848 1.00000
Ti16 Ti 0.25225 0.26303 0.57869 1.00000
Ti17 Ti 0.24182 0.23497 0.07847 1.00000
Ti18 Ti 0.25225 0.73697 0.57870 1.00000
Ti19 Ti 0.75549 1.00000 0.15571 1.00000
Ti20 Ti 0.74918 0.50001 0.65827 1.00000
Ti21 Ti 0.74775 0.73697 0.42131 1.00000
Ti22 Ti 0.75819 0.23497 0.92152 1.00000
Ti23 Ti 0.74775 0.26303 0.42130 1.00000
Ti24 Ti 0.75818 0.76503 0.92153 1.00000
Pb1 Pb 0.24747 0.50000 0.16536 1.00000
Pb2 Pb 0.25071 1.00000 0.66818 1.00000
Pb3 Pb 0.74929 0.00000 0.33182 1.00000
Pb4 Pb 0.75253 0.50000 0.83464 1.00000
Pb5 Pb 0.74326 0.70492 0.09740 1.00000
Pb6 Pb 0.75144 0.19456 0.60280 1.00000
Pb7 Pb 0.74328 0.29507 0.09740 1.00000
Pb8 Pb 0.75145 0.80544 0.60280 1.00000
Pb9 Pb 0.75022 0.50000 0.29566 1.00000
Pb10 Pb 0.74513 1.00000 0.80406 1.00000
Pb11 Pb 0.24856 0.80544 0.39720 1.00000
Pb12 Pb 0.25674 0.29508 0.90260 1.00000
Pb13 Pb 0.24855 0.19456 0.39720 1.00000
Pb14 Pb 0.25672 0.70493 0.90260 1.00000
Pb15 Pb 0.25487 0.00000 0.19594 1.00000
Pb16 Pb 0.24978 0.50000 0.70434 1.00000
Pb17 Pb 0.50000 0.50000 0.50000 1.00000
Pb18 Pb 0.00000 0.00000 0.00000 1.00000
Pb19 Pb 0.00000 0.50000 0.50000 1.00000
