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PmTe(RhO4)2

Alexandria ALEX

Alex-ID: agm004900902 · Space group: P2/m (#10)

Basic Information

Formula
PmTe(RhO4)2
Alex-ID
agm004900902
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
150.76
ų
Cell a
4.8103
Å
Cell b
4.6971
Å
Cell c
6.6736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTe(RhO4)2
Pm
1.00 · 8.3%
Te
1.00 · 8.3%
Rh
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2218
eV/atom
Formation energy
-1.7027
eV/atom
Corrected total energy
-82.6934
eV
Raw total energy
-77.0750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
6.8237
Total magnetisation
0.7548
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

PmTeRhO6 RhO2

Computed at

2023-01-06 01:23:23.390058

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: agm004900902).

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 agm004900902
data_agm004900902
_cell_length_a     4.81033
_cell_length_b     4.69711
_cell_length_c     6.67358
_cell_angle_alpha  90.00037
_cell_angle_beta   90.00027
_cell_angle_gamma  88.86835
_cell_volume       150.75785
_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 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.75472 1.00000
  Rh2 Rh 0.50000 0.50000 0.24528 1.00000
  O1 O 0.17023 0.77682 0.21962 1.00000
  O2 O 0.66377 0.71989 0.00000 1.00000
  O3 O 0.82978 0.22319 0.21963 1.00000
  O4 O 0.82977 0.22318 0.78038 1.00000
  O5 O 0.33623 0.28011 1.00000 1.00000
  O6 O 0.17022 0.77681 0.78037 1.00000
  O7 O 0.63838 0.69824 0.50000 1.00000
  O8 O 0.36162 0.30176 0.50000 1.00000
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