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PmTc3P2

Alexandria ALEX

Alex-ID: agm005874615 · Space group: C2/m (#12)

Basic Information

Formula
PmTc3P2
Alex-ID
agm005874615
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.57
ų
Cell a
4.0725
Å
Cell b
8.1676
Å
Cell c
9.5051
Å
α angle
105.32
°
β angle
90.00
°
γ angle
104.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTc3P2
Pm
3.00 · 16.7%
Tc
9.00 · 50.0%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
-0.6377
eV/atom
Corrected total energy
-151.4835
eV
Raw total energy
-151.4835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
14.6973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2319_spg12

Decomposition

Tc3P2 Pm(Tc2P)2 PmP

Computed at

2023-08-24 07:59:54.371129

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: agm005874615).

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 agm005874615
data_agm005874615
_cell_length_a     4.07255
_cell_length_b     8.16758
_cell_length_c     9.50511
_cell_angle_alpha  105.31709
_cell_angle_beta   90.00000
_cell_angle_gamma  104.43679
_cell_volume       294.57236
_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 0.16100 0.32200 0.71090 1.00000
  Pm2 Pm 0.83900 0.67800 0.28910 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.03752 0.07504 0.36293 1.00000
  Tc2 Tc 0.96248 0.92496 0.63707 1.00000
  Tc3 Tc 0.20748 0.41495 0.38811 1.00000
  Tc4 Tc 0.79252 0.58505 0.61189 1.00000
  Tc5 Tc 0.61865 0.23729 0.20508 1.00000
  Tc6 Tc 0.38135 0.76271 0.79492 1.00000
  Tc7 Tc 0.50000 0.00000 0.50000 1.00000
  Tc8 Tc 0.32143 0.64286 0.01816 1.00000
  Tc9 Tc 0.67857 0.35714 0.98184 1.00000
  P1 P 0.19959 0.39917 0.13183 1.00000
  P2 P 0.80041 0.60083 0.86817 1.00000
  P3 P 0.46133 0.92266 0.21045 1.00000
  P4 P 0.53867 0.07734 0.78955 1.00000
  P5 P 0.35193 0.70386 0.53621 1.00000
  P6 P 0.64807 0.29614 0.46379 1.00000
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