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Tb4Pm3Rh4

Alexandria ALEX

Alex-ID: agm003379643 · Space group: Immm (#71)

Basic Information

Formula
Tb4Pm3Rh4
Alex-ID
agm003379643
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.77
ų
Cell a
3.8429
Å
Cell b
8.9230
Å
Cell c
9.3457
Å
α angle
118.51
°
β angle
101.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm3Rh4
Tb
4.00 · 36.4%
Pm
3.00 · 27.3%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.5815
eV/atom
Corrected total energy
-68.5838
eV
Raw total energy
-68.5837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Pm5Rh3 Pm7Rh3 Tb5Rh3

Computed at

2022-02-09 06:19:57.957530

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: agm003379643).

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 agm003379643
data_agm003379643
_cell_length_a     3.84287
_cell_length_b     8.92296
_cell_length_c     9.34565
_cell_angle_alpha  118.51478
_cell_angle_beta   101.86442
_cell_angle_gamma  90.00000
_cell_volume       273.76972
_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
  Tb1 Tb 0.33374 0.14586 0.66749 1.00000
  Tb2 Tb 0.66626 0.47837 0.33251 1.00000
  Tb3 Tb 0.66626 0.85414 0.33251 1.00000
  Tb4 Tb 0.33374 0.52163 0.66749 1.00000
  Pm1 Pm 0.10160 0.10160 0.20320 1.00000
  Pm2 Pm 0.89840 0.89840 0.79680 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.24721 0.74721 0.49443 1.00000
  Rh2 Rh 0.75279 0.25279 0.50557 1.00000
  Rh3 Rh 0.50000 0.78010 0.00000 1.00000
  Rh4 Rh 0.50000 0.21990 1.00000 1.00000
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