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Ca2Be2SiRh5

Alexandria ALEX

Alex-ID: agm005133587 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Be2SiRh5
Alex-ID
agm005133587
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
288.40
ų
Cell a
3.0495
Å
Cell b
9.7248
Å
Cell c
9.7248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Be2SiRh5
Ca
4.00 · 20.0%
Be
4.00 · 20.0%
Si
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.6208
eV/atom
Corrected total energy
-119.6885
eV
Raw total energy
-119.6885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.7375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Be5SiRh6 Ca2SiRh2 CaRh2 Ca5Rh2

Computed at

2022-07-14 15:44:43.716032

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: agm005133587).

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 agm005133587
data_agm005133587
_cell_length_a     3.04952
_cell_length_b     9.72480
_cell_length_c     9.72480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.39830
_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 0.67618 0.17618 1.00000
  Ca2 Ca 0.00000 0.32382 0.82382 1.00000
  Ca3 Ca 0.00000 0.17618 0.32382 1.00000
  Ca4 Ca 0.00000 0.82382 0.67618 1.00000
  Be1 Be 0.00000 0.12403 0.62403 1.00000
  Be2 Be 0.00000 0.87597 0.37597 1.00000
  Be3 Be 0.00000 0.62403 0.87597 1.00000
  Be4 Be 0.00000 0.37597 0.12403 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.20331 0.06329 1.00000
  Rh2 Rh 0.50000 0.79669 0.93671 1.00000
  Rh3 Rh 0.50000 0.06329 0.79669 1.00000
  Rh4 Rh 0.50000 0.70331 0.43671 1.00000
  Rh5 Rh 0.50000 0.93671 0.20331 1.00000
  Rh6 Rh 0.50000 0.29669 0.56329 1.00000
  Rh7 Rh 0.50000 0.56329 0.70331 1.00000
  Rh8 Rh 0.50000 0.43671 0.29669 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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