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Pr2Th2C3

Alexandria ALEX

Alex-ID: agm005554580 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Th2C3
Alex-ID
agm005554580
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.99
ų
Cell a
3.7652
Å
Cell b
6.5784
Å
Cell c
6.5875
Å
α angle
99.58
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Th2C3
Pr
2.00 · 28.6%
Th
2.00 · 28.6%
C
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.1492
eV/atom
Corrected total energy
-53.1287
eV
Raw total energy
-53.1287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.9116
Total magnetisation
0.9479
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Th6C5 Pr PrC

Computed at

2023-06-03 17:34:00.199896

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: agm005554580).

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 agm005554580
data_agm005554580
_cell_length_a     3.76519
_cell_length_b     6.57838
_cell_length_c     6.58752
_cell_angle_alpha  99.57618
_cell_angle_beta   106.60560
_cell_angle_gamma  90.00000
_cell_volume       153.98608
_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 0.13403 0.36230 0.26807 1.00000
  Pr2 Pr 0.86597 0.63770 0.73193 1.00000
  Th1 Th 0.37353 0.11477 0.74705 1.00000
  Th2 Th 0.62647 0.88523 0.25295 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.25478 0.77206 0.50956 1.00000
  C3 C 0.74522 0.22794 0.49044 1.00000
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