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CaScPb2

Alexandria ALEX

Alex-ID: agm002812438 · Space group: I-42d (#122)

Basic Information

Formula
CaScPb2
Alex-ID
agm002812438
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
267.06
ų
Cell a
5.1362
Å
Cell b
5.1362
Å
Cell c
10.7552
Å
α angle
76.19
°
β angle
76.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaScPb2
Pb
4.00 · 50.0%
Sc
2.00 · 25.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4381
eV/atom
Formation energy
-0.0286
eV/atom
Corrected total energy
-31.7295
eV
Raw total energy
-31.7295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4746
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ScPb CaPb

Computed at

2016-12-28 17:42:13

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: agm002812438).

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 agm002812438
data_agm002812438
_cell_length_a     5.13617
_cell_length_b     5.13617
_cell_length_c     10.75516
_cell_angle_alpha  76.18563
_cell_angle_beta   76.18563
_cell_angle_gamma  90.00000
_cell_volume       267.05798
_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 0.68041 0.12500 0.25000 1.00000
  Pb2 Pb 0.06959 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.31959 0.75000 1.00000
  Pb4 Pb 0.87500 0.93041 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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