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CeTl(H4Ru)2

Alexandria ALEX

Alex-ID: agm007449256 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeTl(H4Ru)2
Alex-ID
agm007449256
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.48
ų
Cell a
4.8534
Å
Cell b
4.8534
Å
Cell c
6.3747
Å
α angle
69.98
°
β angle
69.98
°
γ angle
54.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl(H4Ru)2
Ce
1.00 · 8.3%
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.1570
eV/atom
Corrected total energy
-54.6539
eV
Raw total energy
-54.6539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
6.0350
Total magnetisation
0.9340
μB

Additional Information

Prototype ID

ABC2D8_204_spg12

Decomposition

TlH3 CeH5Ru Ru

Computed at

2024-03-05 23:37:13.656600

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: agm007449256).

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 agm007449256
data_agm007449256
_cell_length_a     4.85337
_cell_length_b     4.85337
_cell_length_c     6.37468
_cell_angle_alpha  69.97939
_cell_angle_beta   69.97939
_cell_angle_gamma  54.24625
_cell_volume       112.48181
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  H1 H 0.08375 0.08375 0.84160 1.00000
  H2 H 0.30118 0.30118 0.37816 1.00000
  H3 H 0.91625 0.91625 0.15840 1.00000
  H4 H 0.69882 0.69882 0.62184 1.00000
  H5 H 0.45976 0.93823 0.15837 1.00000
  H6 H 0.54024 0.06177 0.84163 1.00000
  H7 H 0.93823 0.45976 0.15837 1.00000
  H8 H 0.06177 0.54024 0.84163 1.00000
  Ru1 Ru 0.71720 0.71720 0.34741 1.00000
  Ru2 Ru 0.28280 0.28280 0.65259 1.00000
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