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Ca2ErSi2Rh5

Alexandria ALEX

Alex-ID: agm005133723 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2ErSi2Rh5
Alex-ID
agm005133723
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
351.20
ų
Cell a
3.3785
Å
Cell b
10.1956
Å
Cell c
10.1956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ErSi2Rh5
Ca
4.00 · 20.0%
Er
2.00 · 10.0%
Si
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.8403
eV/atom
Corrected total energy
-129.1467
eV
Raw total energy
-129.1467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CaEr5Rh6 CaSiRh2 CaSi2Rh3

Computed at

2022-07-15 04:48:52.565537

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: agm005133723).

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 agm005133723
data_agm005133723
_cell_length_a     3.37852
_cell_length_b     10.19562
_cell_length_c     10.19562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.19867
_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 0.00000 0.67389 0.17389 1.00000
  Ca2 Ca 0.00000 0.32611 0.82611 1.00000
  Ca3 Ca 0.00000 0.17389 0.32611 1.00000
  Ca4 Ca 0.00000 0.82611 0.67389 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.12331 0.62331 1.00000
  Si2 Si 0.00000 0.87669 0.37669 1.00000
  Si3 Si 0.00000 0.62331 0.87669 1.00000
  Si4 Si 0.00000 0.37669 0.12331 1.00000
  Rh1 Rh 0.50000 0.22047 0.06995 1.00000
  Rh2 Rh 0.50000 0.77953 0.93005 1.00000
  Rh3 Rh 0.50000 0.06995 0.77953 1.00000
  Rh4 Rh 0.50000 0.72047 0.43005 1.00000
  Rh5 Rh 0.50000 0.93005 0.22047 1.00000
  Rh6 Rh 0.50000 0.27953 0.56995 1.00000
  Rh7 Rh 0.50000 0.56995 0.72047 1.00000
  Rh8 Rh 0.50000 0.43005 0.27953 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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