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Ac2TmHg5

Alexandria ALEX

Alex-ID: agm003480102 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2TmHg5
Alex-ID
agm003480102
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.29
ų
Cell a
5.4076
Å
Cell b
5.4076
Å
Cell c
8.6011
Å
α angle
108.32
°
β angle
108.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TmHg5
Ac
2.00 · 25.0%
Tm
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.3377
eV/atom
Corrected total energy
-17.1943
eV
Raw total energy
-17.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3011
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

AcHg2 TmHg

Computed at

2022-02-23 05:57:08.799811

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: agm003480102).

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 agm003480102
data_agm003480102
_cell_length_a     5.40762
_cell_length_b     5.40762
_cell_length_c     8.60108
_cell_angle_alpha  108.32199
_cell_angle_beta   108.32199
_cell_angle_gamma  90.00000
_cell_volume       225.29400
_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
  Ac1 Ac 0.73693 0.73693 0.47387 1.00000
  Ac2 Ac 0.26307 0.26307 0.52613 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.89074 0.39074 0.78149 1.00000
  Hg3 Hg 0.39074 0.89074 0.78149 1.00000
  Hg4 Hg 0.10926 0.60926 0.21851 1.00000
  Hg5 Hg 0.60926 0.10926 0.21851 1.00000
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