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Ca2U2Rh5

Alexandria ALEX

Alex-ID: agm009977965 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2U2Rh5
Alex-ID
agm009977965
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.53
ų
Cell a
5.4089
Å
Cell b
5.4089
Å
Cell c
9.1136
Å
α angle
63.14
°
β angle
63.14
°
γ angle
48.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2U2Rh5
Ca
2.00 · 22.2%
U
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1985
eV/atom
Formation energy
-0.3769
eV/atom
Corrected total energy
-66.7296
eV
Raw total energy
-66.7296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
11.5525
Total magnetisation
1.3681
μB

Additional Information

Prototype ID

A2B2C5_222_spg12

Decomposition

Ca2URh3 URh URh3

Computed at

2024-03-23 14:43:56.286612

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: agm009977965).

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 agm009977965
data_agm009977965
_cell_length_a     5.40891
_cell_length_b     5.40891
_cell_length_c     9.11363
_cell_angle_alpha  63.13611
_cell_angle_beta   63.13611
_cell_angle_gamma  48.12901
_cell_volume       172.52915
_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 0.32411 0.32411 0.56858 1.00000
  Ca2 Ca 0.67589 0.67589 0.43142 1.00000
  U1 U 0.35303 0.35303 0.92099 1.00000
  U2 U 0.64697 0.64697 0.07901 1.00000
  Rh1 Rh 0.03871 0.03871 0.28587 1.00000
  Rh2 Rh 0.96129 0.96129 0.71413 1.00000
  Rh3 Rh 0.35640 0.35640 0.22569 1.00000
  Rh4 Rh 0.64360 0.64360 0.77431 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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