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Th5(MnCu)2

Alexandria ALEX

Alex-ID: agm009675029 · Space group: P2_1/c (#14)

Basic Information

Formula
Th5(MnCu)2
Alex-ID
agm009675029
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
419.16
ų
Cell a
8.1837
Å
Cell b
7.1975
Å
Cell c
7.6572
Å
α angle
68.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(MnCu)2
Th
10.00 · 55.6%
Mn
4.00 · 22.2%
Cu
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-126.9664
eV
Raw total energy
-126.9664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
18.2814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Th Mn ThCu2

Computed at

2024-03-17 13:43:40.995914

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: agm009675029).

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 agm009675029
data_agm009675029
_cell_length_a     8.18373
_cell_length_b     7.19754
_cell_length_c     7.65715
_cell_angle_alpha  68.33300
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.15989
_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 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.80943 0.56288 0.78567 1.00000
  Th4 Th 0.15739 0.29138 0.73095 1.00000
  Th5 Th 0.34261 0.79138 0.73095 1.00000
  Th6 Th 0.69057 0.06288 0.78567 1.00000
  Th7 Th 0.19057 0.43712 0.21433 1.00000
  Th8 Th 0.84261 0.70862 0.26905 1.00000
  Th9 Th 0.65739 0.20862 0.26905 1.00000
  Th10 Th 0.30943 0.93712 0.21433 1.00000
  Mn1 Mn 0.61856 0.84402 0.50960 1.00000
  Mn2 Mn 0.38144 0.15598 0.49040 1.00000
  Mn3 Mn 0.11856 0.65598 0.49040 1.00000
  Mn4 Mn 0.88144 0.34402 0.50960 1.00000
  Cu1 Cu 0.04361 0.85737 0.93054 1.00000
  Cu2 Cu 0.45639 0.35737 0.93054 1.00000
  Cu3 Cu 0.95639 0.14263 0.06946 1.00000
  Cu4 Cu 0.54361 0.64263 0.06946 1.00000
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