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Tm2FeB2RuRh4

Alexandria ALEX

Alex-ID: agm011308296 · Space group: P4/mbm (#127)

Basic Information

Formula
Tm2FeB2RuRh4
Alex-ID
agm011308296
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
280.06
ų
Cell a
9.4940
Å
Cell b
9.4940
Å
Cell c
3.1071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2FeB2RuRh4
Tm
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Ru
2.00 · 10.0%
Rh
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.6681
eV/atom
Corrected total energy
-152.2471
eV
Raw total energy
-152.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
6.9386
Total magnetisation
8.2368
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

Tm(BRu)4 TmRh Fe2B TmBRh3 Ru

Computed at

2024-04-06 15:34:17

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: agm011308296).

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 agm011308296
data_agm011308296
_cell_length_a     9.49400
_cell_length_b     9.49400
_cell_length_c     3.10707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.05884
_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
  Tm1 Tm 0.67535 0.17535 0.00000 1.00000
  Tm2 Tm 0.32465 0.82465 0.00000 1.00000
  Tm3 Tm 0.17535 0.32465 0.00000 1.00000
  Tm4 Tm 0.82465 0.67535 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  B1 B 0.12160 0.62160 0.00000 1.00000
  B2 B 0.87840 0.37840 0.00000 1.00000
  B3 B 0.62160 0.87840 0.00000 1.00000
  B4 B 0.37840 0.12160 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.57029 0.71611 0.50000 1.00000
  Rh2 Rh 0.42971 0.28389 0.50000 1.00000
  Rh3 Rh 0.07029 0.78389 0.50000 1.00000
  Rh4 Rh 0.92971 0.21611 0.50000 1.00000
  Rh5 Rh 0.28389 0.57029 0.50000 1.00000
  Rh6 Rh 0.71611 0.42971 0.50000 1.00000
  Rh7 Rh 0.21611 0.07029 0.50000 1.00000
  Rh8 Rh 0.78389 0.92971 0.50000 1.00000
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