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CrAs2Pb

Alexandria ALEX

Alex-ID: agm005120888 · Space group: R3m (#160)

Basic Information

Formula
CrAs2Pb
Alex-ID
agm005120888
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
82.13
ų
Cell a
3.2157
Å
Cell b
3.2157
Å
Cell c
9.3576
Å
α angle
80.11
°
β angle
80.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAs2Pb
Cr
1.00 · 25.0%
As
2.00 · 50.0%
Pb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-22.3915
eV
Raw total energy
-22.3915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
3.0472
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2_900_spg160

Decomposition

CrAs2 As2Pb3 CrAs

Computed at

2022-07-06 13:57:44.999260

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: agm005120888).

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 agm005120888
data_agm005120888
_cell_length_a     3.21569
_cell_length_b     3.21569
_cell_length_c     9.35759
_cell_angle_alpha  80.10619
_cell_angle_beta   80.10619
_cell_angle_gamma  60.00000
_cell_volume       82.13408
_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
  Cr1 Cr 0.66721 0.66721 0.99838 1.00000
  As1 As 0.05949 0.05949 0.82153 1.00000
  As2 As 0.27468 0.27468 0.17596 1.00000
  Pb1 Pb 0.49862 0.49862 0.50414 1.00000
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