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Ca2CuHRh

Alexandria ALEX

Alex-ID: agm007486541 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca2CuHRh
Alex-ID
agm007486541
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
196.42
ų
Cell a
4.0912
Å
Cell b
6.0753
Å
Cell c
8.5777
Å
α angle
67.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CuHRh
Ca
4.00 · 40.0%
Cu
2.00 · 20.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.3700
eV/atom
Corrected total energy
-41.2102
eV
Raw total energy
-41.2102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

CaH2 CaCuRh Ca2Cu3Rh Ca5Rh2

Computed at

2024-05-04 06:14:10.619610

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: agm007486541).

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 agm007486541
data_agm007486541
_cell_length_a     4.09123
_cell_length_b     6.07528
_cell_length_c     8.57766
_cell_angle_alpha  67.11624
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.42122
_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 0.81801 0.90370 1.00000
  Ca2 Ca 0.75000 0.28916 0.45554 1.00000
  Ca3 Ca 0.25000 0.18199 0.09630 1.00000
  Ca4 Ca 0.25000 0.71084 0.54446 1.00000
  Cu1 Cu 0.25000 0.63091 0.19638 1.00000
  Cu2 Cu 0.75000 0.36909 0.80362 1.00000
  H1 H 0.25000 0.05214 0.59695 1.00000
  H2 H 0.75000 0.94786 0.40305 1.00000
  Rh1 Rh 0.25000 0.19251 0.73025 1.00000
  Rh2 Rh 0.75000 0.80749 0.26975 1.00000
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