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Tm3SbHPd

Alexandria ALEX

Alex-ID: agm007652575 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm3SbHPd
Alex-ID
agm007652575
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
263.98
ų
Cell a
4.0761
Å
Cell b
8.1638
Å
Cell c
8.3004
Å
α angle
72.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3SbHPd
Tm
6.00 · 50.0%
Sb
2.00 · 16.7%
H
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.8221
eV/atom
Corrected total energy
-61.8042
eV
Raw total energy
-61.8042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
7.3006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_373_spg11

Decomposition

TmSb TmPd TmH2 Tm5Sb3

Computed at

2024-03-16 10:27:30.644406

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: agm007652575).

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 agm007652575
data_agm007652575
_cell_length_a     4.07608
_cell_length_b     8.16380
_cell_length_c     8.30043
_cell_angle_alpha  72.88773
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.97994
_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 0.75000 0.82270 0.05497 1.00000
  Tm2 Tm 0.25000 0.83119 0.38938 1.00000
  Tm3 Tm 0.25000 0.42969 0.24242 1.00000
  Tm4 Tm 0.25000 0.17730 0.94503 1.00000
  Tm5 Tm 0.75000 0.57031 0.75758 1.00000
  Tm6 Tm 0.75000 0.16881 0.61062 1.00000
  Sb1 Sb 0.25000 0.86819 0.75261 1.00000
  Sb2 Sb 0.75000 0.13181 0.24739 1.00000
  H1 H 0.75000 0.09339 0.89343 1.00000
  H2 H 0.25000 0.90661 0.10657 1.00000
  Pd1 Pd 0.75000 0.58467 0.38816 1.00000
  Pd2 Pd 0.25000 0.41533 0.61184 1.00000
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