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Pm4TcAg

Alexandria ALEX

Alex-ID: agm005806878 · Space group: C2/c (#15)

Basic Information

Formula
Pm4TcAg
Alex-ID
agm005806878
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.09
ų
Cell a
6.4055
Å
Cell b
7.7805
Å
Cell c
7.7805
Å
α angle
112.32
°
β angle
99.36
°
γ angle
99.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4TcAg
Pm
8.00 · 66.7%
Tc
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1133
eV/atom
Corrected total energy
-65.7995
eV
Raw total energy
-65.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
10.3870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Pm4TcAg

Computed at

2023-07-31 12:17:29.889528

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: agm005806878).

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 agm005806878
data_agm005806878
_cell_length_a     6.40549
_cell_length_b     7.78049
_cell_length_c     7.78050
_cell_angle_alpha  112.31753
_cell_angle_beta   99.35810
_cell_angle_gamma  99.35802
_cell_volume       343.08568
_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 0.90339 0.63224 0.78958 1.00000
  Pm2 Pm 0.04254 0.93281 0.27745 1.00000
  Pm3 Pm 0.59661 0.21042 0.36776 1.00000
  Pm4 Pm 0.45746 0.72255 0.06719 1.00000
  Pm5 Pm 0.54254 0.27745 0.93281 1.00000
  Pm6 Pm 0.40339 0.78958 0.63224 1.00000
  Pm7 Pm 0.95746 0.06719 0.72255 1.00000
  Pm8 Pm 0.09661 0.36776 0.21042 1.00000
  Tc1 Tc 0.25000 0.99942 0.00058 1.00000
  Tc2 Tc 0.75000 0.00058 0.99942 1.00000
  Ag1 Ag 0.75000 0.62594 0.37405 1.00000
  Ag2 Ag 0.25000 0.37406 0.62595 1.00000
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