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Ce2MgPa2Rh5

Alexandria ALEX

Alex-ID: agm005143941 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2MgPa2Rh5
Alex-ID
agm005143941
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
406.17
ų
Cell a
3.4525
Å
Cell b
10.8464
Å
Cell c
10.8464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgPa2Rh5
Ce
4.00 · 20.0%
Mg
2.00 · 10.0%
Pa
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2256
eV/atom
Formation energy
-0.5392
eV/atom
Corrected total energy
-149.2180
eV
Raw total energy
-149.2180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
29.0680
Total magnetisation
3.3516
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Mg2PaRh3 CeRh PaRh

Computed at

2022-07-15 01:21:04.934456

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: agm005143941).

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 agm005143941
data_agm005143941
_cell_length_a     3.45254
_cell_length_b     10.84638
_cell_length_c     10.84638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.17047
_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
  Ce1 Ce 0.00000 0.65896 0.15896 1.00000
  Ce2 Ce 0.00000 0.34104 0.84104 1.00000
  Ce3 Ce 0.00000 0.15896 0.34104 1.00000
  Ce4 Ce 0.00000 0.84104 0.65896 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.15344 0.65344 1.00000
  Pa2 Pa 0.00000 0.84656 0.34656 1.00000
  Pa3 Pa 0.00000 0.65344 0.84656 1.00000
  Pa4 Pa 0.00000 0.34656 0.15344 1.00000
  Rh1 Rh 0.50000 0.18120 0.07150 1.00000
  Rh2 Rh 0.50000 0.81880 0.92850 1.00000
  Rh3 Rh 0.50000 0.07150 0.81880 1.00000
  Rh4 Rh 0.50000 0.68120 0.42850 1.00000
  Rh5 Rh 0.50000 0.92850 0.18120 1.00000
  Rh6 Rh 0.50000 0.31880 0.57150 1.00000
  Rh7 Rh 0.50000 0.57150 0.68120 1.00000
  Rh8 Rh 0.50000 0.42850 0.31880 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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