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ErCo2H6Pb

Alexandria ALEX

Alex-ID: agm007773263 · Space group: C2/c (#15)

Basic Information

Formula
ErCo2H6Pb
Alex-ID
agm007773263
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.80
ų
Cell a
5.4150
Å
Cell b
5.4150
Å
Cell c
7.2038
Å
α angle
89.43
°
β angle
89.43
°
γ angle
106.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCo2H6Pb
Er
2.00 · 10.0%
Co
4.00 · 20.0%
H
12.00 · 60.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.2083
eV/atom
Corrected total energy
-88.0806
eV
Raw total energy
-88.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
5.2036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_705_spg15

Decomposition

ErCoH6 Pb Co

Computed at

2024-07-09 19:32:03.491142

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: agm007773263).

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 agm007773263
data_agm007773263
_cell_length_a     5.41499
_cell_length_b     5.41499
_cell_length_c     7.20378
_cell_angle_alpha  89.43036
_cell_angle_beta   89.43036
_cell_angle_gamma  106.21100
_cell_volume       202.80379
_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 0.40513 0.59487 0.25000 1.00000
  Er2 Er 0.59487 0.40513 0.75000 1.00000
  Co1 Co 0.16209 0.54567 0.63366 1.00000
  Co2 Co 0.45433 0.83791 0.86634 1.00000
  Co3 Co 0.83791 0.45433 0.36634 1.00000
  Co4 Co 0.54567 0.16209 0.13366 1.00000
  H1 H 0.33649 0.89622 0.06213 1.00000
  H2 H 0.10378 0.66351 0.43787 1.00000
  H3 H 0.66351 0.10378 0.93787 1.00000
  H4 H 0.89622 0.33649 0.56213 1.00000
  H5 H 0.36411 0.30288 0.03862 1.00000
  H6 H 0.69712 0.63589 0.46138 1.00000
  H7 H 0.63589 0.69712 0.96138 1.00000
  H8 H 0.30288 0.36411 0.53862 1.00000
  H9 H 0.77553 0.43928 0.13995 1.00000
  H10 H 0.56072 0.22447 0.36005 1.00000
  H11 H 0.22447 0.56072 0.86005 1.00000
  H12 H 0.43928 0.77553 0.63995 1.00000
  Pb1 Pb 0.97709 0.02291 0.25000 1.00000
  Pb2 Pb 0.02291 0.97709 0.75000 1.00000
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