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Er4CuPb

Alexandria ALEX

Alex-ID: agm005867541 · Space group: P2_1/m (#11)

Basic Information

Formula
Er4CuPb
Alex-ID
agm005867541
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
317.90
ų
Cell a
5.4581
Å
Cell b
6.8734
Å
Cell c
9.3198
Å
α angle
90.00
°
β angle
114.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4CuPb
Er
8.00 · 66.7%
Cu
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.2357
eV/atom
Corrected total energy
-55.0675
eV
Raw total energy
-55.0675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1227_spg11

Decomposition

Er5Pb3 ErCu Er

Computed at

2023-07-28 04:48:43.879179

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: agm005867541).

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 agm005867541
data_agm005867541
_cell_length_a     5.45806
_cell_length_b     6.87337
_cell_length_c     9.31978
_cell_angle_alpha  90.00000
_cell_angle_beta   114.59827
_cell_angle_gamma  90.00000
_cell_volume       317.90435
_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
  Er1 Er 0.58754 0.25000 0.45097 1.00000
  Er2 Er 0.41246 0.75000 0.54903 1.00000
  Er3 Er 0.64825 0.25000 0.85947 1.00000
  Er4 Er 0.35175 0.75000 0.14053 1.00000
  Er5 Er 0.93080 0.01143 0.25554 1.00000
  Er6 Er 0.06920 0.51143 0.74446 1.00000
  Er7 Er 0.93080 0.48857 0.25554 1.00000
  Er8 Er 0.06920 0.98857 0.74446 1.00000
  Cu1 Cu 0.17908 0.25000 0.54541 1.00000
  Cu2 Cu 0.82092 0.75000 0.45459 1.00000
  Pb1 Pb 0.30415 0.25000 0.07844 1.00000
  Pb2 Pb 0.69585 0.75000 0.92156 1.00000
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