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Ce4HoTl5

Alexandria ALEX

Alex-ID: agm060867973 · Space group: Pmmm (#47)

Basic Information

Formula
Ce4HoTl5
Alex-ID
agm060867973
Elements
3
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
282.33
ų
Cell a
3.4511
Å
Cell b
4.6282
Å
Cell c
17.6758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4HoTl5
Ce
4.00 · 40.0%
Ho
1.00 · 10.0%
Tl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.2574
eV/atom
Corrected total energy
-42.7196
eV
Raw total energy
-42.7196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
26.7968
Total magnetisation
5.7317
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

CeHo3Tl4 CeTl

Computed at

2024-12-03 00:58:27

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: agm060867973).

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 agm060867973
data_agm060867973
_cell_length_a     3.45109
_cell_length_b     4.62824
_cell_length_c     17.67584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.32675
_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 0.00000 0.50000 0.19803 1.00000
  Ce2 Ce 0.00000 0.50000 0.39959 1.00000
  Ce3 Ce 0.00000 0.50000 0.60041 1.00000
  Ce4 Ce 0.00000 0.50000 0.80197 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.09521 1.00000
  Tl2 Tl 0.50000 0.00000 0.29884 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.00000 0.70116 1.00000
  Tl5 Tl 0.50000 0.00000 0.90479 1.00000
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