Th14Cu51
Alexandria ALEXAlex-ID: agm005288501 · Space group: P-6 (#174)
Basic Information
Formula
Th14Cu51
Alex-ID
agm005288501
Elements
2
Sites
65
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
1,076.12
ų
Cell a
11.8471
Å
Cell b
11.8471
Å
Cell c
8.8533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th14Cu51
Th
14.00 · 21.5%
Cu
51.00 · 78.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1199
eV/atom
Corrected total energy
-323.8644
eV
Raw total energy
-323.8644
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.9682
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A14B51_0_spg174
Decomposition
Th14Cu51
Computed at
2023-01-01 22:41:50.153676
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: agm005288501).
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 agm005288501
data_agm005288501
_cell_length_a 11.84710
_cell_length_b 11.84710
_cell_length_c 8.85330
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1076.11778
_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
Th1 Th 0.00000 0.00000 0.69917 1.00000
Th2 Th 0.00000 0.00000 0.30083 1.00000
Th3 Th 0.74261 0.62973 0.00000 1.00000
Th4 Th 0.88713 0.25739 0.00000 1.00000
Th5 Th 0.37027 0.11287 0.00000 1.00000
Th6 Th 0.28206 0.39926 0.00000 1.00000
Th7 Th 0.11720 0.71794 0.00000 1.00000
Th8 Th 0.60074 0.88280 0.00000 1.00000
Th9 Th 0.32515 0.85322 0.50000 1.00000
Th10 Th 0.52807 0.67485 0.50000 1.00000
Th11 Th 0.14678 0.47193 0.50000 1.00000
Th12 Th 0.66987 0.14670 0.50000 1.00000
Th13 Th 0.47684 0.33013 0.50000 1.00000
Th14 Th 0.85330 0.52316 0.50000 1.00000
Cu1 Cu 0.38141 0.88928 0.84380 1.00000
Cu2 Cu 0.50788 0.61859 0.84380 1.00000
Cu3 Cu 0.11072 0.49212 0.84380 1.00000
Cu4 Cu 0.61063 0.11563 0.84778 1.00000
Cu5 Cu 0.50500 0.38937 0.84778 1.00000
Cu6 Cu 0.88437 0.49500 0.84778 1.00000
Cu7 Cu 0.61063 0.11563 0.15222 1.00000
Cu8 Cu 0.50500 0.38937 0.15222 1.00000
Cu9 Cu 0.88437 0.49500 0.15222 1.00000
Cu10 Cu 0.38141 0.88928 0.15620 1.00000
Cu11 Cu 0.50788 0.61859 0.15620 1.00000
Cu12 Cu 0.11072 0.49212 0.15620 1.00000
Cu13 Cu 0.67408 0.57200 0.67912 1.00000
Cu14 Cu 0.89792 0.32592 0.67912 1.00000
Cu15 Cu 0.42800 0.10208 0.67912 1.00000
Cu16 Cu 0.33700 0.43852 0.67452 1.00000
Cu17 Cu 0.10152 0.66300 0.67452 1.00000
Cu18 Cu 0.56148 0.89848 0.67452 1.00000
Cu19 Cu 0.33700 0.43852 0.32548 1.00000
Cu20 Cu 0.10152 0.66300 0.32548 1.00000
Cu21 Cu 0.56148 0.89848 0.32548 1.00000
Cu22 Cu 0.67408 0.57200 0.32088 1.00000
Cu23 Cu 0.89792 0.32592 0.32088 1.00000
Cu24 Cu 0.42800 0.10208 0.32088 1.00000
Cu25 Cu 0.33333 0.66667 0.00000 1.00000
Cu26 Cu 0.66667 0.33333 0.00000 1.00000
Cu27 Cu 0.33333 0.66667 0.72705 1.00000
Cu28 Cu 0.66667 0.33333 0.72655 1.00000
Cu29 Cu 0.66667 0.33333 0.27345 1.00000
Cu30 Cu 0.33333 0.66667 0.27295 1.00000
Cu31 Cu 0.19078 0.91942 0.75234 1.00000
Cu32 Cu 0.72864 0.80922 0.75234 1.00000
Cu33 Cu 0.08058 0.27136 0.75234 1.00000
Cu34 Cu 0.79553 0.06643 0.75164 1.00000
Cu35 Cu 0.27090 0.20447 0.75164 1.00000
Cu36 Cu 0.93357 0.72910 0.75164 1.00000
Cu37 Cu 0.79553 0.06643 0.24836 1.00000
Cu38 Cu 0.27090 0.20447 0.24836 1.00000
Cu39 Cu 0.93357 0.72910 0.24836 1.00000
Cu40 Cu 0.19078 0.91942 0.24766 1.00000
Cu41 Cu 0.72864 0.80922 0.24766 1.00000
Cu42 Cu 0.08058 0.27136 0.24766 1.00000
Cu43 Cu 0.81824 0.75938 0.50000 1.00000
Cu44 Cu 0.94114 0.18176 0.50000 1.00000
Cu45 Cu 0.24062 0.05886 0.50000 1.00000
Cu46 Cu 0.18505 0.24342 0.50000 1.00000
Cu47 Cu 0.05837 0.81495 0.50000 1.00000
Cu48 Cu 0.75658 0.94163 0.50000 1.00000
Cu49 Cu 0.03117 0.89649 0.00000 1.00000
Cu50 Cu 0.86532 0.96883 0.00000 1.00000
Cu51 Cu 0.10351 0.13468 0.00000 1.00000
