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Ca2CdHRh

Alexandria ALEX

Alex-ID: agm007194416 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ca2CdHRh
Alex-ID
agm007194416
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.40
ų
Cell a
4.5714
Å
Cell b
6.6572
Å
Cell c
6.6560
Å
α angle
79.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdHRh
Ca
4.00 · 40.0%
Cd
2.00 · 20.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.4272
eV/atom
Corrected total energy
-35.3099
eV
Raw total energy
-35.3099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
4.9866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1679_spg11

Decomposition

Ca2CdRh2 Ca3HRh2 Ca2H4Rh CaCd

Computed at

2024-03-06 01:41:31.129544

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: agm007194416).

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 agm007194416
data_agm007194416
_cell_length_a     4.57140
_cell_length_b     6.65724
_cell_length_c     6.65599
_cell_angle_alpha  79.86274
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.39883
_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 0.75000 0.93881 0.82496 1.00000
  Ca2 Ca 0.75000 0.32497 0.43896 1.00000
  Ca3 Ca 0.25000 0.06119 0.17504 1.00000
  Ca4 Ca 0.25000 0.67503 0.56104 1.00000
  Cd1 Cd 0.25000 0.58834 0.08825 1.00000
  Cd2 Cd 0.75000 0.41166 0.91175 1.00000
  H1 H 0.25000 0.07413 0.57476 1.00000
  H2 H 0.75000 0.92587 0.42524 1.00000
  Rh1 Rh 0.25000 0.23917 0.73932 1.00000
  Rh2 Rh 0.75000 0.76083 0.26068 1.00000
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