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BaPm2RhO5

Alexandria ALEX

Alex-ID: agm005145990 · Space group: I4/mcm (#140)

Basic Information

Formula
BaPm2RhO5
Alex-ID
agm005145990
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
277.34
ų
Cell a
6.7219
Å
Cell b
6.7219
Å
Cell c
7.7632
Å
α angle
115.65
°
β angle
115.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPm2RhO5
Ba
2.00 · 11.1%
Pm
4.00 · 22.2%
Rh
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2212
eV/atom
Formation energy
-2.8052
eV/atom
Corrected total energy
-137.6274
eV
Raw total energy
-130.6045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
11.8843
Total magnetisation
2.0144
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ba9(RhO3)8 BaPm2O4 Pm2O3 Rh

Computed at

2023-01-17 15:30:07.517488

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: agm005145990).

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 agm005145990
data_agm005145990
_cell_length_a     6.72195
_cell_length_b     6.72195
_cell_length_c     7.76318
_cell_angle_alpha  115.65415
_cell_angle_beta   115.65415
_cell_angle_gamma  90.00000
_cell_volume       277.34124
_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
  Ba1 Ba 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.17300 0.32700 0.00000 1.00000
  Pm2 Pm 0.67300 0.17300 1.00000 1.00000
  Pm3 Pm 0.32700 0.82700 0.00000 1.00000
  Pm4 Pm 0.82700 0.67300 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  O1 O 0.98430 0.48430 0.23831 1.00000
  O2 O 0.74599 0.24599 0.76169 1.00000
  O3 O 0.01570 0.51570 0.76169 1.00000
  O4 O 0.24599 0.01570 0.76169 1.00000
  O5 O 0.51570 0.74599 0.76169 1.00000
  O6 O 0.75401 0.98430 0.23831 1.00000
  O7 O 0.48430 0.25401 0.23831 1.00000
  O8 O 0.25401 0.75401 0.23831 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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