Navigation

HEAS Data Platform · Materials Science Database

Ca2Ce4InRh

Alexandria ALEX

Alex-ID: agm013137779 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ca2Ce4InRh
Alex-ID
agm013137779
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
227.22
ų
Cell a
3.6705
Å
Cell b
5.4348
Å
Cell c
11.3907
Å
α angle
89.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce4InRh
Ca
2.00 · 25.0%
Ce
4.00 · 50.0%
In
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-0.1623
eV/atom
Corrected total energy
-39.1588
eV
Raw total energy
-39.1588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
20.2603
Total magnetisation
3.8444
μB

Additional Information

Prototype ID

ABC2D4_600_spg47

Decomposition

Ce2In Ca8In3 CeRh Ce

Computed at

2024-06-28 22:30:28.725947

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: agm013137779).

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 agm013137779
data_agm013137779
_cell_length_a     3.67047
_cell_length_b     5.43481
_cell_length_c     11.39065
_cell_angle_alpha  89.90179
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.22400
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.49931 0.68837 1.00000
  Ce2 Ce 0.00000 0.50069 0.31163 1.00000
  Ce3 Ce 0.50000 0.99990 0.23781 1.00000
  Ce4 Ce 0.50000 0.00010 0.76219 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link