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AcTmHg4

Alexandria ALEX

Alex-ID: agm005778394 · Space group: Pmmm (#47)

Basic Information

Formula
AcTmHg4
Alex-ID
agm005778394
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
160.08
ų
Cell a
3.6017
Å
Cell b
5.0722
Å
Cell c
8.7626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTmHg4
Ac
1.00 · 16.7%
Tm
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.3307
eV/atom
Corrected total energy
-12.0082
eV
Raw total energy
-12.0082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.3917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1118_spg47

Decomposition

AcHg3 TmHg

Computed at

2023-08-05 04:35:04.435523

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: agm005778394).

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 agm005778394
data_agm005778394
_cell_length_a     3.60166
_cell_length_b     5.07221
_cell_length_c     8.76263
_cell_angle_alpha  90.00054
_cell_angle_beta   89.99917
_cell_angle_gamma  90.00040
_cell_volume       160.07894
_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 0.99858 0.99729 0.49813 1.00000
  Tm1 Tm 0.99861 0.49729 0.99815 1.00000
  Hg1 Hg 0.49858 0.99727 0.15771 1.00000
  Hg2 Hg 0.49849 0.99730 0.83855 1.00000
  Hg3 Hg 0.49865 0.49729 0.67697 1.00000
  Hg4 Hg 0.49859 0.49728 0.31931 1.00000
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