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Ca2Pr2Mg(RhO4)3

Alexandria ALEX

Alex-ID: agm010777960 · Space group: P1 (#1)

Basic Information

Formula
Ca2Pr2Mg(RhO4)3
Alex-ID
agm010777960
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.97
ų
Cell a
5.4630
Å
Cell b
5.7066
Å
Cell c
7.8258
Å
α angle
90.29
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2Mg(RhO4)3
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Mg
1.00 · 5.0%
Rh
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-2.4686
eV/atom
Corrected total energy
-146.0905
eV
Raw total energy
-137.6630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
9.7399
Total magnetisation
3.1042
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

Pr2MgRhO6 CaRhO3

Computed at

2024-05-03 02:32:17.955275

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: agm010777960).

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 agm010777960
data_agm010777960
_cell_length_a     5.46299
_cell_length_b     5.70658
_cell_length_c     7.82584
_cell_angle_alpha  90.28636
_cell_angle_beta   89.99761
_cell_angle_gamma  89.97633
_cell_volume       243.96749
_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 0.49060 0.44163 0.75770 1.00000
  Ca2 Ca 0.97898 0.06456 0.24146 1.00000
  Pr1 Pr 0.02090 0.93589 0.75765 1.00000
  Pr2 Pr 0.51010 0.55815 0.24358 1.00000
  Mg1 Mg 0.00016 0.49552 0.99907 1.00000
  Rh1 Rh 0.50088 0.00188 0.49963 1.00000
  Rh2 Rh 0.00019 0.49716 0.50001 1.00000
  Rh3 Rh 0.50024 0.00231 0.00093 1.00000
  O1 O 0.90731 0.52798 0.74513 1.00000
  O2 O 0.60204 0.03820 0.75043 1.00000
  O3 O 0.08843 0.46849 0.25376 1.00000
  O4 O 0.39295 0.96970 0.25011 1.00000
  O5 O 0.69452 0.29364 0.04634 1.00000
  O6 O 0.80854 0.80222 0.44543 1.00000
  O7 O 0.30952 0.69573 0.55352 1.00000
  O8 O 0.20538 0.19897 0.95645 1.00000
  O9 O 0.30587 0.70634 0.95318 1.00000
  O10 O 0.19433 0.19970 0.55322 1.00000
  O11 O 0.69429 0.30057 0.44668 1.00000
  O12 O 0.79476 0.80137 0.04572 1.00000
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