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ThMgCu17

Alexandria ALEX

Alex-ID: agm005759944 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
ThMgCu17
Alex-ID
agm005759944
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
261.71
ų
Cell a
6.4438
Å
Cell b
6.4438
Å
Cell c
6.4438
Å
α angle
82.79
°
β angle
82.79
°
γ angle
82.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgCu17
Th
1.00 · 5.3%
Mg
1.00 · 5.3%
Cu
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-79.4583
eV
Raw total energy
-79.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

ThCu6 ThMg2Cu9 Cu

Computed at

2023-07-11 17:07:41.327750

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: agm005759944).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005759944
data_agm005759944
_cell_length_a     6.44385
_cell_length_b     6.44385
_cell_length_c     6.44385
_cell_angle_alpha  82.79122
_cell_angle_beta   82.79122
_cell_angle_gamma  82.79121
_cell_volume       261.71371
_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 0.66006 0.66006 0.66006 1.00000
  Mg1 Mg 0.33880 0.33880 0.33880 1.00000
  Cu1 Cu 0.29598 0.00283 0.70019 1.00000
  Cu2 Cu 0.70019 0.29598 0.00283 1.00000
  Cu3 Cu 0.00283 0.70019 0.29598 1.00000
  Cu4 Cu 0.29598 0.70019 0.00283 1.00000
  Cu5 Cu 0.00283 0.29598 0.70019 1.00000
  Cu6 Cu 0.70019 0.00283 0.29598 1.00000
  Cu7 Cu 0.34361 0.85348 0.34361 1.00000
  Cu8 Cu 0.34361 0.34361 0.85348 1.00000
  Cu9 Cu 0.85348 0.34361 0.34361 1.00000
  Cu10 Cu 0.64950 0.16066 0.64950 1.00000
  Cu11 Cu 0.64950 0.64950 0.16066 1.00000
  Cu12 Cu 0.16066 0.64950 0.64950 1.00000
  Cu13 Cu 0.99668 0.50146 0.99668 1.00000
  Cu14 Cu 0.99668 0.99668 0.50146 1.00000
  Cu15 Cu 0.50146 0.99668 0.99668 1.00000
  Cu16 Cu 0.90611 0.90611 0.90611 1.00000
  Cu17 Cu 0.10183 0.10183 0.10183 1.00000
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