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CeRe2H8Pb

Alexandria ALEX

Alex-ID: agm007453004 · Space group: P-1 (#2)

Basic Information

Formula
CeRe2H8Pb
Alex-ID
agm007453004
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
124.84
ų
Cell a
4.5642
Å
Cell b
5.0530
Å
Cell c
6.3250
Å
α angle
70.96
°
β angle
94.37
°
γ angle
68.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeRe2H8Pb
Ce
1.00 · 8.3%
Re
2.00 · 16.7%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
-0.0687
eV/atom
Corrected total energy
-61.2804
eV
Raw total energy
-61.2804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.2773
Total magnetisation
0.7253
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

CeReH8 Pb Re

Computed at

2024-02-08 07:17:34

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: agm007453004).

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 agm007453004
data_agm007453004
_cell_length_a     4.56425
_cell_length_b     5.05301
_cell_length_c     6.32496
_cell_angle_alpha  70.96290
_cell_angle_beta   94.36669
_cell_angle_gamma  68.27886
_cell_volume       124.84444
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.80598 0.48156 0.15340 1.00000
  Re2 Re 0.19402 0.51844 0.84660 1.00000
  H1 H 0.11560 0.78521 0.57971 1.00000
  H2 H 0.48781 0.36092 0.14644 1.00000
  H3 H 0.88440 0.21479 0.42029 1.00000
  H4 H 0.51219 0.63908 0.85356 1.00000
  H5 H 0.53977 0.70633 0.27192 1.00000
  H6 H 0.46023 0.29367 0.72808 1.00000
  H7 H 0.06407 0.51040 0.34108 1.00000
  H8 H 0.93593 0.48960 0.65892 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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