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Pr2Al2Tc2C

Alexandria ALEX

Alex-ID: agm004545488 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Al2Tc2C
Alex-ID
agm004545488
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.39
ų
Cell a
3.8075
Å
Cell b
6.0567
Å
Cell c
7.7386
Å
α angle
56.25
°
β angle
90.02
°
γ angle
71.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al2Tc2C
Pr
2.00 · 28.6%
Al
2.00 · 28.6%
Tc
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.3287
eV/atom
Corrected total energy
-49.3155
eV
Raw total energy
-49.3155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0662
eV
DOS at Fermi level
3.2976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

AlTc2 Pr2TcC2 PrAl PrAl2

Computed at

2022-06-22 00:46:05.270886

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: agm004545488).

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 agm004545488
data_agm004545488
_cell_length_a     3.80752
_cell_length_b     6.05667
_cell_length_c     7.73857
_cell_angle_alpha  56.25167
_cell_angle_beta   90.01689
_cell_angle_gamma  71.70474
_cell_volume       137.39253
_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
  Pr1 Pr 0.42757 0.14553 0.71103 1.00000
  Pr2 Pr 0.57243 0.85447 0.28897 1.00000
  Al1 Al 0.86138 0.27757 0.31993 1.00000
  Al2 Al 0.13862 0.72243 0.68007 1.00000
  Tc1 Tc 0.80665 0.38639 0.93640 1.00000
  Tc2 Tc 0.19335 0.61361 0.06360 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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