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Ca2H(RhPb)2

Alexandria ALEX

Alex-ID: agm006718436 · Space group: C2/m (#12)

Basic Information

Formula
Ca2H(RhPb)2
Alex-ID
agm006718436
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.77
ų
Cell a
6.0187
Å
Cell b
6.0187
Å
Cell c
7.3967
Å
α angle
58.33
°
β angle
58.33
°
γ angle
43.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2H(RhPb)2
Ca
2.00 · 28.6%
H
1.00 · 14.3%
Rh
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.4118
eV/atom
Corrected total energy
-32.2457
eV
Raw total energy
-32.2457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_259_spg12

Decomposition

CaRhPb2 CaRhPb CaH3Rh

Computed at

2024-05-04 04:31:00.165374

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: agm006718436).

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 agm006718436
data_agm006718436
_cell_length_a     6.01866
_cell_length_b     6.01866
_cell_length_c     7.39668
_cell_angle_alpha  58.33238
_cell_angle_beta   58.33238
_cell_angle_gamma  43.35080
_cell_volume       151.76767
_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 0.56341 0.56341 0.66642 1.00000
  Ca2 Ca 0.43659 0.43659 0.33358 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.17587 0.17587 0.28973 1.00000
  Rh2 Rh 0.82413 0.82413 0.71027 1.00000
  Pb1 Pb 0.16943 0.16943 0.91235 1.00000
  Pb2 Pb 0.83057 0.83057 0.08765 1.00000
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