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Ba2Tm5H2

Alexandria ALEX

Alex-ID: agm006530982 · Space group: Ima2 (#46)

Basic Information

Formula
Ba2Tm5H2
Alex-ID
agm006530982
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
552.54
ų
Cell a
10.6861
Å
Cell b
10.6861
Å
Cell c
10.6861
Å
α angle
149.96
°
β angle
74.94
°
γ angle
113.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tm5H2
Ba
4.00 · 22.2%
Tm
10.00 · 55.6%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2712
eV/atom
Formation energy
0.0083
eV/atom
Corrected total energy
-65.2150
eV
Raw total energy
-65.2150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
18.2737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1849_spg46

Decomposition

Ba TmH2 Tm

Computed at

2024-06-24 12:05:51.304331

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: agm006530982).

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 agm006530982
data_agm006530982
_cell_length_a     10.68608
_cell_length_b     10.68608
_cell_length_c     10.68608
_cell_angle_alpha  149.96237
_cell_angle_beta   74.94306
_cell_angle_gamma  113.20873
_cell_volume       552.54451
_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 0.07715 0.00000 0.07715 1.00000
  Ba2 Ba 0.57715 0.50000 0.07715 1.00000
  Ba3 Ba 0.41340 0.55286 0.46625 1.00000
  Ba4 Ba 0.91340 0.44714 0.86054 1.00000
  Tm1 Tm 0.67444 0.15452 0.03225 1.00000
  Tm2 Tm 0.87773 0.84548 0.51992 1.00000
  Tm3 Tm 0.17444 0.14219 0.51992 1.00000
  Tm4 Tm 0.37773 0.85781 0.03225 1.00000
  Tm5 Tm 0.99541 0.36396 0.15597 1.00000
  Tm6 Tm 0.79200 0.63604 0.63145 1.00000
  Tm7 Tm 0.49541 0.33945 0.63145 1.00000
  Tm8 Tm 0.29200 0.66055 0.15597 1.00000
  Tm9 Tm 0.70446 0.00555 0.21001 1.00000
  Tm10 Tm 0.20446 0.99445 0.69891 1.00000
  H1 H 0.48323 0.92445 0.24263 1.00000
  H2 H 0.31818 0.07555 0.55877 1.00000
  H3 H 0.98323 0.74060 0.55877 1.00000
  H4 H 0.81818 0.25940 0.24263 1.00000
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