Navigation

HEAS Data Platform · Materials Science Database

Ca3Pm3Rh4

Alexandria ALEX

Alex-ID: agm005688476 · Space group: Amm2 (#38)

Basic Information

Formula
Ca3Pm3Rh4
Alex-ID
agm005688476
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
242.30
ų
Cell a
3.7150
Å
Cell b
8.0766
Å
Cell c
8.0766
Å
α angle
90.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pm3Rh4
Ca
3.00 · 30.0%
Pm
3.00 · 30.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.5168
eV/atom
Corrected total energy
-54.8316
eV
Raw total energy
-54.8316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Ca3Rh PmRh

Computed at

2023-06-29 08:21:41.194037

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: agm005688476).

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 agm005688476
data_agm005688476
_cell_length_a     3.71497
_cell_length_b     8.07656
_cell_length_c     8.07656
_cell_angle_alpha  90.85080
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.30388
_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 0.49581 0.99593 1.00000
  Ca2 Ca 0.00000 0.00407 0.50419 1.00000
  Ca3 Ca 0.50000 0.15000 0.85000 1.00000
  Pm1 Pm 0.50000 0.85174 0.14826 1.00000
  Pm2 Pm 0.50000 0.35033 0.34758 1.00000
  Pm3 Pm 0.50000 0.65242 0.64967 1.00000
  Rh1 Rh 0.00000 0.64877 0.35123 1.00000
  Rh2 Rh 0.00000 0.36223 0.63777 1.00000
  Rh3 Rh 0.00000 0.84354 0.85891 1.00000
  Rh4 Rh 0.00000 0.14109 0.15646 1.00000
Get direct link