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Ca2(ErPb)3

Alexandria ALEX

Alex-ID: agm009461306 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca2(ErPb)3
Alex-ID
agm009461306
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
478.21
ų
Cell a
9.0903
Å
Cell b
9.0903
Å
Cell c
6.6823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(ErPb)3
Ca
4.00 · 25.0%
Er
6.00 · 37.5%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.4895
eV/atom
Corrected total energy
-65.4678
eV
Raw total energy
-65.4678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
10.0761
Total magnetisation
0.4916
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Ca2Pb Er5Pb3 CaPb

Computed at

2024-04-21 09:49:31.949509

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: agm009461306).

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 agm009461306
data_agm009461306
_cell_length_a     9.09035
_cell_length_b     9.09035
_cell_length_c     6.68234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       478.21174
_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
  Ca1 Ca 0.33333 0.66667 0.00000 1.00000
  Ca2 Ca 0.66667 0.33333 0.50000 1.00000
  Ca3 Ca 0.66667 0.33333 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Er1 Er 0.00000 0.24464 0.75000 1.00000
  Er2 Er 0.24464 0.00000 0.75000 1.00000
  Er3 Er 0.75536 0.75536 0.75000 1.00000
  Er4 Er 0.00000 0.75536 0.25000 1.00000
  Er5 Er 0.75536 0.00000 0.25000 1.00000
  Er6 Er 0.24464 0.24464 0.25000 1.00000
  Pb1 Pb 0.00000 0.60921 0.75000 1.00000
  Pb2 Pb 0.60921 0.00000 0.75000 1.00000
  Pb3 Pb 0.39079 0.39079 0.75000 1.00000
  Pb4 Pb 0.00000 0.39079 0.25000 1.00000
  Pb5 Pb 0.39079 0.00000 0.25000 1.00000
  Pb6 Pb 0.60921 0.60921 0.25000 1.00000
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