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Pr3AuCCl

Alexandria ALEX

Alex-ID: agm005039643 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pr3AuCCl
Alex-ID
agm005039643
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
300.71
ų
Cell a
3.9720
Å
Cell b
9.9927
Å
Cell c
7.5919
Å
α angle
93.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3AuCCl
Pr
6.00 · 50.0%
Au
2.00 · 16.7%
C
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.8561
eV/atom
Corrected total energy
-66.4874
eV
Raw total energy
-66.4874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.0540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_416_spg11

Decomposition

Pr2CCl PrAu

Computed at

2022-07-05 15:07:27.055353

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: agm005039643).

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 agm005039643
data_agm005039643
_cell_length_a     3.97196
_cell_length_b     9.99273
_cell_length_c     7.59188
_cell_angle_alpha  93.65588
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.71416
_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 0.25000 0.79867 0.37310 1.00000
  Pr2 Pr 0.75000 0.80402 0.93672 1.00000
  Pr3 Pr 0.75000 0.51013 0.18711 1.00000
  Pr4 Pr 0.75000 0.20133 0.62690 1.00000
  Pr5 Pr 0.25000 0.48987 0.81289 1.00000
  Pr6 Pr 0.25000 0.19598 0.06328 1.00000
  Au1 Au 0.75000 0.62617 0.57194 1.00000
  Au2 Au 0.25000 0.37383 0.42806 1.00000
  C1 C 0.25000 0.68542 0.07251 1.00000
  C2 C 0.75000 0.31458 0.92749 1.00000
  Cl1 Cl 0.25000 0.99525 0.73730 1.00000
  Cl2 Cl 0.75000 0.00475 0.26270 1.00000
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