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MgTl(H3Pd)2

Alexandria ALEX

Alex-ID: agm007462895 · Space group: C2/c (#15)

Basic Information

Formula
MgTl(H3Pd)2
Alex-ID
agm007462895
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.59
ų
Cell a
6.3505
Å
Cell b
6.3505
Å
Cell c
5.9843
Å
α angle
76.91
°
β angle
76.91
°
γ angle
77.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl(H3Pd)2
Mg
2.00 · 10.0%
Tl
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.0664
eV/atom
Corrected total energy
-68.8978
eV
Raw total energy
-68.8978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

TlH4 Mg(HPd)2

Computed at

2024-02-09 12:19:04

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: agm007462895).

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 agm007462895
data_agm007462895
_cell_length_a     6.35052
_cell_length_b     6.35052
_cell_length_c     5.98430
_cell_angle_alpha  76.91048
_cell_angle_beta   76.91048
_cell_angle_gamma  77.66385
_cell_volume       225.58520
_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
  Mg1 Mg 0.61040 0.38960 0.25000 1.00000
  Mg2 Mg 0.38960 0.61040 0.75000 1.00000
  Tl1 Tl 0.12630 0.87370 0.25000 1.00000
  Tl2 Tl 0.87370 0.12630 0.75000 1.00000
  H1 H 0.72339 0.08256 0.20606 1.00000
  H2 H 0.91744 0.27661 0.29394 1.00000
  H3 H 0.27661 0.91744 0.79394 1.00000
  H4 H 0.08256 0.72339 0.70606 1.00000
  H5 H 0.74119 0.74076 0.08285 1.00000
  H6 H 0.25924 0.25881 0.41715 1.00000
  H7 H 0.25881 0.25924 0.91715 1.00000
  H8 H 0.74076 0.74119 0.58285 1.00000
  H9 H 0.46890 0.65582 0.40328 1.00000
  H10 H 0.34418 0.53110 0.09672 1.00000
  H11 H 0.53110 0.34418 0.59672 1.00000
  H12 H 0.65582 0.46890 0.90328 1.00000
  Pd1 Pd 0.85839 0.61366 0.82688 1.00000
  Pd2 Pd 0.38634 0.14161 0.67312 1.00000
  Pd3 Pd 0.14161 0.38634 0.17312 1.00000
  Pd4 Pd 0.61366 0.85839 0.32688 1.00000
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