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CeTl(CuH3)2

Alexandria ALEX

Alex-ID: agm007694468 · Space group: C2/m (#12)

Basic Information

Formula
CeTl(CuH3)2
Alex-ID
agm007694468
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.45
ų
Cell a
3.9450
Å
Cell b
5.7350
Å
Cell c
5.6452
Å
α angle
110.28
°
β angle
90.02
°
γ angle
110.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl(CuH3)2
Ce
1.00 · 10.0%
Tl
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.1029
eV/atom
Corrected total energy
-37.0871
eV
Raw total energy
-37.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
5.0187
Total magnetisation
0.6128
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

TlH3 CeH3 Cu

Computed at

2024-10-21 22:24:37.589554

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: agm007694468).

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 agm007694468
data_agm007694468
_cell_length_a     3.94495
_cell_length_b     5.73496
_cell_length_c     5.64523
_cell_angle_alpha  110.27666
_cell_angle_beta   90.02295
_cell_angle_gamma  110.11887
_cell_volume       111.45152
_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 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75650 0.51247 0.15903 1.00000
  Cu2 Cu 0.24350 0.48753 0.84097 1.00000
  H1 H 0.87905 0.75829 0.44067 1.00000
  H2 H 0.71162 0.42356 0.83842 1.00000
  H3 H 0.37420 0.75049 0.75802 1.00000
  H4 H 0.12095 0.24171 0.55933 1.00000
  H5 H 0.28838 0.57644 0.16158 1.00000
  H6 H 0.62580 0.24951 0.24198 1.00000
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