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Th2CdRh4

Alexandria ALEX

Alex-ID: agm005991688 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th2CdRh4
Alex-ID
agm005991688
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.51
ų
Cell a
4.1693
Å
Cell b
5.8401
Å
Cell c
5.8401
Å
α angle
95.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2CdRh4
Th
2.00 · 28.6%
Cd
1.00 · 14.3%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.7111
eV/atom
Corrected total energy
-50.1517
eV
Raw total energy
-50.1517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
1.9682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1729_spg10

Decomposition

ThCdRh2 Th3Rh5 Th2CdRh5

Computed at

2023-10-15 15:20:01

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: agm005991688).

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 agm005991688
data_agm005991688
_cell_length_a     4.16929
_cell_length_b     5.84013
_cell_length_c     5.84013
_cell_angle_alpha  95.65771
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.50976
_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
  Th1 Th 0.00000 0.78919 0.21081 1.00000
  Th2 Th 0.00000 0.21081 0.78919 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.73821 0.73821 1.00000
  Rh2 Rh 0.00000 0.26179 0.26179 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
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