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PrThTlC

Alexandria ALEX

Alex-ID: agm005200569 · Space group: R3m (#160)

Basic Information

Formula
PrThTlC
Alex-ID
agm005200569
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
102.87
ų
Cell a
3.7404
Å
Cell b
3.7390
Å
Cell c
8.7649
Å
α angle
90.00
°
β angle
102.38
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrThTlC
Pr
1.00 · 25.0%
Th
1.00 · 25.0%
Tl
1.00 · 25.0%
C
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.2769
eV/atom
Corrected total energy
-24.9041
eV
Raw total energy
-24.9041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1385
eV
DOS at Fermi level
2.7966
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Th2C3 PrTl Th6C5

Computed at

2022-07-10 10:13:21.853993

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: agm005200569).

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 agm005200569
data_agm005200569
_cell_length_a     3.74043
_cell_length_b     3.73899
_cell_length_c     8.76488
_cell_angle_alpha  89.99886
_cell_angle_beta   102.38027
_cell_angle_gamma  119.98163
_cell_volume       102.87383
_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 0.51969 0.15777 0.69352 1.00000
  Th1 Th 0.07877 0.93724 0.03110 1.00000
  Tl1 Tl 0.96862 0.38251 0.36553 1.00000
  C1 C 0.31082 0.55328 0.87951 1.00000
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