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CaYbPb

Alexandria ALEX

Alex-ID: agm002204100 · Space group: Pnma (#62)

Basic Information

Formula
CaYbPb
Alex-ID
agm002204100
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
378.21
ų
Cell a
5.3138
Å
Cell b
7.4390
Å
Cell c
9.5679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYbPb
Pb
4.00 · 33.3%
Ca
4.00 · 33.3%
Yb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5627
eV/atom
Corrected total energy
-35.6963
eV
Raw total energy
-35.6963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1619
eV
DOS at Fermi level
0.5433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

CaYbPb

Computed at

2018-07-17 04:29:47

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: agm002204100).

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 agm002204100
data_agm002204100
_cell_length_a     5.31383
_cell_length_b     7.43899
_cell_length_c     9.56787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.21392
_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
  Pb1 Pb 0.75000 0.75688 0.59566 1.00000
  Pb2 Pb 0.25000 0.24312 0.40434 1.00000
  Pb3 Pb 0.75000 0.25688 0.90434 1.00000
  Pb4 Pb 0.25000 0.74312 0.09566 1.00000
  Ca1 Ca 0.75000 0.98517 0.29103 1.00000
  Ca2 Ca 0.25000 0.01483 0.70897 1.00000
  Ca3 Ca 0.75000 0.48517 0.20897 1.00000
  Ca4 Ca 0.25000 0.51483 0.79103 1.00000
  Yb1 Yb 0.75000 0.81252 0.92365 1.00000
  Yb2 Yb 0.25000 0.18748 0.07635 1.00000
  Yb3 Yb 0.75000 0.31252 0.57635 1.00000
  Yb4 Yb 0.25000 0.68748 0.42365 1.00000
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