Sc36Tl5Ni13
Alexandria ALEXAlex-ID: agm009242591 · Space group: C2/m (#12)
Basic Information
Formula
Sc36Tl5Ni13
Alex-ID
agm009242591
Elements
3
Sites
54
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,107.04
ų
Cell a
7.8277
Å
Cell b
7.8277
Å
Cell c
20.2345
Å
α angle
76.69
°
β angle
76.69
°
γ angle
68.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc36Tl5Ni13
Sc
36.00 · 66.7%
Tl
5.00 · 9.3%
Ni
13.00 · 24.1%
Energy & Stability
Energy above hull
0.0003
eV/atom
Formation energy
-0.3520
eV/atom
Corrected total energy
-333.9662
eV
Raw total energy
-333.9661
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
57.7127
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B13C36_0_spg12
Decomposition
Sc12TlNi5 Sc2Tl
Computed at
2024-11-13 21:25:38.641057
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: agm009242591).
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 agm009242591
data_agm009242591
_cell_length_a 7.82768
_cell_length_b 7.82768
_cell_length_c 20.23451
_cell_angle_alpha 76.69178
_cell_angle_beta 76.69178
_cell_angle_gamma 68.37633
_cell_volume 1107.04193
_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
Sc1 Sc 0.10488 0.10488 0.33881 1.00000
Sc2 Sc 0.43935 0.43935 0.67452 1.00000
Sc3 Sc 0.78643 0.78643 0.00872 1.00000
Sc4 Sc 0.89512 0.89512 0.66119 1.00000
Sc5 Sc 0.21357 0.21357 0.99128 1.00000
Sc6 Sc 0.56065 0.56065 0.32548 1.00000
Sc7 Sc 0.75046 0.75046 0.51922 1.00000
Sc8 Sc 0.08051 0.08051 0.86511 1.00000
Sc9 Sc 0.42151 0.42151 0.17922 1.00000
Sc10 Sc 0.24954 0.24954 0.48078 1.00000
Sc11 Sc 0.57849 0.57849 0.82078 1.00000
Sc12 Sc 0.91949 0.91949 0.13489 1.00000
Sc13 Sc 0.81903 0.41562 0.44109 1.00000
Sc14 Sc 0.15231 0.75247 0.77768 1.00000
Sc15 Sc 0.48324 0.08284 0.10548 1.00000
Sc16 Sc 0.58438 0.18097 0.55891 1.00000
Sc17 Sc 0.91716 0.51676 0.89452 1.00000
Sc18 Sc 0.24753 0.84769 0.22232 1.00000
Sc19 Sc 0.18097 0.58438 0.55891 1.00000
Sc20 Sc 0.51676 0.91716 0.89452 1.00000
Sc21 Sc 0.84769 0.24753 0.22232 1.00000
Sc22 Sc 0.41562 0.81903 0.44109 1.00000
Sc23 Sc 0.75247 0.15231 0.77768 1.00000
Sc24 Sc 0.08284 0.48324 0.10548 1.00000
Sc25 Sc 0.31372 0.89855 0.60445 1.00000
Sc26 Sc 0.65714 0.21690 0.94213 1.00000
Sc27 Sc 0.97842 0.56776 0.26683 1.00000
Sc28 Sc 0.10145 0.68628 0.39555 1.00000
Sc29 Sc 0.43224 0.02158 0.73317 1.00000
Sc30 Sc 0.78310 0.34286 0.05787 1.00000
Sc31 Sc 0.89855 0.31372 0.60445 1.00000
Sc32 Sc 0.21690 0.65714 0.94213 1.00000
Sc33 Sc 0.56776 0.97842 0.26683 1.00000
Sc34 Sc 0.68628 0.10145 0.39555 1.00000
Sc35 Sc 0.02158 0.43224 0.73317 1.00000
Sc36 Sc 0.34286 0.78310 0.05787 1.00000
Tl1 Tl 0.00000 0.00000 0.50000 1.00000
Tl2 Tl 0.33371 0.33371 0.83424 1.00000
Tl3 Tl 0.66629 0.66629 0.16576 1.00000
Tl4 Tl 0.33362 0.33362 0.32973 1.00000
Tl5 Tl 0.66638 0.66638 0.67027 1.00000
Ni1 Ni 0.45294 0.45294 0.45188 1.00000
Ni2 Ni 0.78439 0.78439 0.78628 1.00000
Ni3 Ni 0.11965 0.11965 0.11819 1.00000
Ni4 Ni 0.54706 0.54706 0.54812 1.00000
Ni5 Ni 0.88035 0.88035 0.88181 1.00000
Ni6 Ni 0.21561 0.21561 0.21372 1.00000
Ni7 Ni 0.00000 0.00000 0.00000 1.00000
Ni8 Ni 0.74664 0.74664 0.37602 1.00000
Ni9 Ni 0.08041 0.08041 0.70998 1.00000
Ni10 Ni 0.41604 0.41604 0.04193 1.00000
Ni11 Ni 0.25336 0.25336 0.62398 1.00000
Ni12 Ni 0.58396 0.58396 0.95807 1.00000
Ni13 Ni 0.91959 0.91959 0.29002 1.00000
