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PmReIO4

Alexandria ALEX

Alex-ID: agm005047745 · Space group: C2/m (#12)

Basic Information

Formula
PmReIO4
Alex-ID
agm005047745
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.18
ų
Cell a
6.6645
Å
Cell b
6.6645
Å
Cell c
7.2376
Å
α angle
78.14
°
β angle
78.14
°
γ angle
65.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmReIO4
Pm
2.00 · 14.3%
Re
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-2.3510
eV/atom
Corrected total energy
-110.0772
eV
Raw total energy
-104.4589
eV

Electronic Structure

Indirect band gap
0.0668
eV
Direct band gap
0.3202
eV
DOS at Fermi level
2.7248
Total magnetisation
2.0280
μB

Additional Information

Prototype ID

ABCD4_544_spg12

Decomposition

PmIO ReO3

Computed at

2022-07-16 03:13:48.814750

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: agm005047745).

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 agm005047745
data_agm005047745
_cell_length_a     6.66448
_cell_length_b     6.66448
_cell_length_c     7.23761
_cell_angle_alpha  78.14243
_cell_angle_beta   78.14243
_cell_angle_gamma  65.28099
_cell_volume       283.17813
_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
  Pm1 Pm 0.24040 0.24040 0.88118 1.00000
  Pm2 Pm 0.75960 0.75960 0.11882 1.00000
  Re1 Re 0.63001 0.63001 0.72488 1.00000
  Re2 Re 0.36999 0.36999 0.27512 1.00000
  I1 I 0.01330 0.01330 0.24996 1.00000
  I2 I 0.98670 0.98670 0.75004 1.00000
  O1 O 0.29986 0.29986 0.52125 1.00000
  O2 O 0.70014 0.70014 0.47875 1.00000
  O3 O 0.12821 0.48188 0.13876 1.00000
  O4 O 0.53148 0.53148 0.21028 1.00000
  O5 O 0.51812 0.87179 0.86124 1.00000
  O6 O 0.48188 0.12821 0.13876 1.00000
  O7 O 0.46852 0.46852 0.78972 1.00000
  O8 O 0.87179 0.51812 0.86124 1.00000
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