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Pm4CuTc

Alexandria ALEX

Alex-ID: agm005805730 · Space group: C2/c (#15)

Basic Information

Formula
Pm4CuTc
Alex-ID
agm005805730
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
330.05
ų
Cell a
6.4638
Å
Cell b
8.0241
Å
Cell c
8.0241
Å
α angle
110.46
°
β angle
107.68
°
γ angle
107.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4CuTc
Pm
8.00 · 66.7%
Cu
2.00 · 16.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.0343
eV/atom
Corrected total energy
-67.4680
eV
Raw total energy
-67.4680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
12.2409
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

PmCu Pm PmTc2

Computed at

2023-07-28 04:47:02.239607

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: agm005805730).

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 agm005805730
data_agm005805730
_cell_length_a     6.46377
_cell_length_b     8.02405
_cell_length_c     8.02405
_cell_angle_alpha  110.46012
_cell_angle_beta   107.67652
_cell_angle_gamma  107.67650
_cell_volume       330.05306
_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
  Pm1 Pm 0.78880 0.63333 0.77278 1.00000
  Pm2 Pm 0.09168 0.94644 0.29566 1.00000
  Pm3 Pm 0.71120 0.22722 0.36667 1.00000
  Pm4 Pm 0.40832 0.70434 0.05356 1.00000
  Pm5 Pm 0.59168 0.29566 0.94644 1.00000
  Pm6 Pm 0.28880 0.77278 0.63333 1.00000
  Pm7 Pm 0.90832 0.05356 0.70434 1.00000
  Pm8 Pm 0.21120 0.36667 0.22722 1.00000
  Cu1 Cu 0.75000 0.62992 0.37008 1.00000
  Cu2 Cu 0.25000 0.37008 0.62992 1.00000
  Tc1 Tc 0.25000 0.00272 0.99728 1.00000
  Tc2 Tc 0.75000 0.99728 0.00272 1.00000
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