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Pm2TaC2

Alexandria ALEX

Alex-ID: agm003397802 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm2TaC2
Alex-ID
agm003397802
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
354.30
ų
Cell a
6.0696
Å
Cell b
6.6924
Å
Cell c
8.8806
Å
α angle
90.00
°
β angle
100.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TaC2
Pm
8.00 · 40.0%
Ta
4.00 · 20.0%
C
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-0.1997
eV/atom
Corrected total energy
-163.1997
eV
Raw total energy
-163.1997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.0941
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1209_spg14

Decomposition

Pm2C3 Ta6C5 Pm2C

Computed at

2022-02-09 22:40:42.261082

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: agm003397802).

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 agm003397802
data_agm003397802
_cell_length_a     6.06957
_cell_length_b     6.69243
_cell_length_c     8.88062
_cell_angle_alpha  90.00000
_cell_angle_beta   100.84020
_cell_angle_gamma  90.00000
_cell_volume       354.29550
_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 0.51607 0.25758 0.03806 1.00000
  Pm2 Pm 0.01607 0.24242 0.03806 1.00000
  Pm3 Pm 0.98393 0.75758 0.96194 1.00000
  Pm4 Pm 0.48393 0.74242 0.96194 1.00000
  Pm5 Pm 0.89416 0.62188 0.32251 1.00000
  Pm6 Pm 0.39416 0.87812 0.32251 1.00000
  Pm7 Pm 0.60584 0.12188 0.67749 1.00000
  Pm8 Pm 0.10584 0.37812 0.67749 1.00000
  Ta1 Ta 0.36087 0.37888 0.37533 1.00000
  Ta2 Ta 0.63913 0.62112 0.62467 1.00000
  Ta3 Ta 0.86087 0.12112 0.37533 1.00000
  Ta4 Ta 0.13913 0.87888 0.62467 1.00000
  C1 C 0.77301 0.96148 0.15820 1.00000
  C2 C 0.27301 0.53852 0.15820 1.00000
  C3 C 0.72699 0.46148 0.84180 1.00000
  C4 C 0.22699 0.03852 0.84180 1.00000
  C5 C 0.71742 0.37669 0.48470 1.00000
  C6 C 0.21742 0.12331 0.48470 1.00000
  C7 C 0.78258 0.87669 0.51530 1.00000
  C8 C 0.28258 0.62331 0.51530 1.00000
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