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SrTl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007448446 · Space group: P-1 (#2)

Basic Information

Formula
SrTl(H4Pd)2
Alex-ID
agm007448446
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
152.58
ų
Cell a
5.4431
Å
Cell b
4.9554
Å
Cell c
7.4054
Å
α angle
79.06
°
β angle
118.81
°
γ angle
119.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl(H4Pd)2
Sr
1.00 · 8.3%
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.1813
eV/atom
Corrected total energy
-42.5348
eV
Raw total energy
-42.5348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

TlHPd3 SrH3Pd H4Pd TlH3

Computed at

2025-05-28 04:18:08

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: agm007448446).

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 agm007448446
data_agm007448446
_cell_length_a     5.44315
_cell_length_b     4.95541
_cell_length_c     7.40536
_cell_angle_alpha  79.05744
_cell_angle_beta   118.81000
_cell_angle_gamma  119.15547
_cell_volume       152.58217
_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
  Sr1 Sr 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87178 0.95119 0.41346 1.00000
  H2 H 0.29342 0.76877 0.89599 1.00000
  H3 H 0.12822 0.04881 0.58654 1.00000
  H4 H 0.70658 0.23123 0.10401 1.00000
  H5 H 0.50187 0.03159 0.54661 1.00000
  H6 H 0.49813 0.96841 0.45339 1.00000
  H7 H 0.55941 0.50336 0.73009 1.00000
  H8 H 0.44059 0.49664 0.26991 1.00000
  Pd1 Pd 0.42921 0.15320 0.82123 1.00000
  Pd2 Pd 0.57079 0.84680 0.17877 1.00000
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