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Tm10Sb2HPd4

Alexandria ALEX

Alex-ID: agm073029720 · Space group: I-42m (#121)

Basic Information

Formula
Tm10Sb2HPd4
Alex-ID
agm073029720
Elements
4
Sites
17
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
395.66
ų
Cell a
8.7300
Å
Cell b
8.7300
Å
Cell c
8.7300
Å
α angle
128.57
°
β angle
128.57
°
γ angle
75.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm10Sb2HPd4
Tm
10.00 · 58.8%
Sb
2.00 · 11.8%
H
1.00 · 5.9%
Pd
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.8060
eV/atom
Corrected total energy
-90.6730
eV
Raw total energy
-90.6730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D10_65_spg121

Decomposition

Tm5Sb2Pd TmPd TmH2 Tm5SbPd2

Computed at

2024-10-29 02:31:28

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: agm073029720).

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 agm073029720
data_agm073029720
_cell_length_a     8.73001
_cell_length_b     8.73001
_cell_length_c     8.73001
_cell_angle_alpha  128.56617
_cell_angle_beta   128.56617
_cell_angle_gamma  75.70963
_cell_volume       395.66171
_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 0.76380 0.76380 0.31446 1.00000
  Tm2 Tm 0.23620 0.55066 0.00000 1.00000
  Tm3 Tm 0.44934 0.44934 0.68554 1.00000
  Tm4 Tm 0.55066 0.23620 0.00000 1.00000
  Tm5 Tm 0.04755 0.04755 0.31115 1.00000
  Tm6 Tm 0.95245 0.26359 0.00000 1.00000
  Tm7 Tm 0.73641 0.73641 0.68885 1.00000
  Tm8 Tm 0.26359 0.95245 0.00000 1.00000
  Tm9 Tm 0.75000 0.25000 0.50000 1.00000
  Tm10 Tm 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.38836 0.38836 0.27529 1.00000
  Pd2 Pd 0.61164 0.88693 0.00000 1.00000
  Pd3 Pd 0.11307 0.11307 0.72471 1.00000
  Pd4 Pd 0.88693 0.61164 0.00000 1.00000
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