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Tb3(PmRu)4

Alexandria ALEX

Alex-ID: agm003377565 · Space group: Immm (#71)

Basic Information

Formula
Tb3(PmRu)4
Alex-ID
agm003377565
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
266.69
ų
Cell a
3.5490
Å
Cell b
8.9305
Å
Cell c
9.6896
Å
α angle
117.44
°
β angle
100.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PmRu)4
Tb
3.00 · 27.3%
Pm
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.1932
eV/atom
Corrected total energy
-72.1276
eV
Raw total energy
-72.1276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Tb4Ru3 Pm5Ru2 TbRu2

Computed at

2022-02-09 06:13:07.760052

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: agm003377565).

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 agm003377565
data_agm003377565
_cell_length_a     3.54897
_cell_length_b     8.93050
_cell_length_c     9.68964
_cell_angle_alpha  117.44051
_cell_angle_beta   100.55226
_cell_angle_gamma  90.00000
_cell_volume       266.68646
_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 0.09383 0.09383 0.18765 1.00000
  Tb2 Tb 0.90617 0.90617 0.81235 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.33603 0.14446 0.67206 1.00000
  Pm2 Pm 0.66397 0.47240 0.32794 1.00000
  Pm3 Pm 0.66397 0.85554 0.32794 1.00000
  Pm4 Pm 0.33603 0.52760 0.67206 1.00000
  Ru1 Ru 0.26549 0.76549 0.53099 1.00000
  Ru2 Ru 0.73451 0.23451 0.46901 1.00000
  Ru3 Ru 0.50000 0.77280 0.00000 1.00000
  Ru4 Ru 0.50000 0.22720 1.00000 1.00000
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