Navigation

HEAS Data Platform · Materials Science Database

PmTc2C3

Alexandria ALEX

Alex-ID: agm005689903 · Space group: Cmcm (#63)

Basic Information

Formula
PmTc2C3
Alex-ID
agm005689903
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
179.86
ų
Cell a
5.3183
Å
Cell b
7.2489
Å
Cell c
5.9083
Å
α angle
127.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTc2C3
Pm
2.00 · 16.7%
Tc
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3190
eV/atom
Formation energy
0.1748
eV/atom
Corrected total energy
-104.2109
eV
Raw total energy
-104.2109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1009_spg63

Decomposition

Pm2Tc2C3 C Tc

Computed at

2023-08-29 12:01:25.454165

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: agm005689903).

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 agm005689903
data_agm005689903
_cell_length_a     5.31829
_cell_length_b     7.24894
_cell_length_c     5.90831
_cell_angle_alpha  127.85071
_cell_angle_beta   89.99993
_cell_angle_gamma  89.99999
_cell_volume       179.85573
_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 0.75000 0.28715 0.57443 1.00000
  Pm2 Pm 0.25000 0.71285 0.42557 1.00000
  Tc1 Tc 0.49998 0.19481 0.00005 1.00000
  Tc2 Tc 0.50002 0.80519 0.99995 1.00000
  Tc3 Tc 0.99998 0.80519 0.99995 1.00000
  Tc4 Tc 0.00002 0.19481 0.00005 1.00000
  C1 C 0.25000 0.53887 0.88735 1.00000
  C2 C 0.75000 0.46113 0.11265 1.00000
  C3 C 0.75000 0.65155 0.11264 1.00000
  C4 C 0.25000 0.34845 0.88736 1.00000
  C5 C 0.25000 0.06764 0.13527 1.00000
  C6 C 0.75000 0.93236 0.86473 1.00000
Get direct link