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Ba5(TbTm)2

Alexandria ALEX

Alex-ID: agm011889765 · Space group: P2/m (#10)

Basic Information

Formula
Ba5(TbTm)2
Alex-ID
agm011889765
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
402.26
ų
Cell a
3.9821
Å
Cell b
10.7445
Å
Cell c
9.8558
Å
α angle
72.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(TbTm)2
Ba
5.00 · 55.6%
Tb
2.00 · 22.2%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
0.2388
eV/atom
Corrected total energy
-25.6718
eV
Raw total energy
-25.6718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
16.3939
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B2C5_114_spg12

Decomposition

Tb5Tm4 TbTm5 Ba

Computed at

2024-05-28 08:32:16.334614

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: agm011889765).

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 agm011889765
data_agm011889765
_cell_length_a     3.98208
_cell_length_b     10.74447
_cell_length_c     9.85583
_cell_angle_alpha  72.54077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.25873
_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
  Ba1 Ba 0.50000 0.20355 0.13092 1.00000
  Ba2 Ba 0.50000 0.79645 0.86908 1.00000
  Ba3 Ba 0.00000 0.47700 0.77966 1.00000
  Ba4 Ba 0.00000 0.52300 0.22034 1.00000
  Ba5 Ba 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.50000 0.30659 0.55245 1.00000
  Tb2 Tb 0.50000 0.69341 0.44755 1.00000
  Tm1 Tm 0.00000 0.11426 0.83121 1.00000
  Tm2 Tm 0.00000 0.88574 0.16879 1.00000
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