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Ce4TmHg2

Alexandria ALEX

Alex-ID: agm025443141 · Space group: C2/m (#12)

Basic Information

Formula
Ce4TmHg2
Alex-ID
agm025443141
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.71
ų
Cell a
6.1123
Å
Cell b
6.1123
Å
Cell c
8.1144
Å
α angle
89.33
°
β angle
90.67
°
γ angle
141.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TmHg2
Ce
4.00 · 57.1%
Tm
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.1550
eV/atom
Corrected total energy
-30.0137
eV
Raw total energy
-30.0137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
17.3760
Total magnetisation
1.7627
μB

Additional Information

Prototype ID

AB2C4_313_spg5

Decomposition

Ce2Hg TmHg Ce

Computed at

2025-06-10 21:08:47

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: agm025443141).

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 agm025443141
data_agm025443141
_cell_length_a     6.11226
_cell_length_b     6.11226
_cell_length_c     8.11445
_cell_angle_alpha  89.32787
_cell_angle_beta   90.67213
_cell_angle_gamma  141.73987
_cell_volume       187.70812
_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 0.28980 0.71020 0.80867 1.00000
  Ce2 Ce 0.71020 0.28980 0.19133 1.00000
  Ce3 Ce 0.85393 0.14607 0.59490 1.00000
  Ce4 Ce 0.14607 0.85393 0.40510 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.42631 0.57369 0.27650 1.00000
  Hg2 Hg 0.57369 0.42631 0.72350 1.00000
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