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Tm4Mg5Hg2

Alexandria ALEX

Alex-ID: agm003368005 · Space group: P2/m (#10)

Basic Information

Formula
Tm4Mg5Hg2
Alex-ID
agm003368005
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
282.39
ų
Cell a
3.4602
Å
Cell b
7.9034
Å
Cell c
10.3445
Å
α angle
93.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Mg5Hg2
Tm
4.00 · 36.4%
Mg
5.00 · 45.5%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.1371
eV/atom
Corrected total energy
-28.0894
eV
Raw total energy
-28.0894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.1892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_108_spg10

Decomposition

TmMgHg TmMg2 TmMg

Computed at

2022-02-05 08:45:33.378184

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: agm003368005).

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 agm003368005
data_agm003368005
_cell_length_a     3.46023
_cell_length_b     7.90338
_cell_length_c     10.34454
_cell_angle_alpha  93.44372
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.38600
_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
  Tm1 Tm 0.50000 0.73419 0.55246 1.00000
  Tm2 Tm 0.50000 0.15917 0.88177 1.00000
  Tm3 Tm 0.50000 0.26581 0.44754 1.00000
  Tm4 Tm 0.50000 0.84083 0.11823 1.00000
  Mg1 Mg 0.00000 0.56234 0.29692 1.00000
  Mg2 Mg 0.00000 0.19806 0.16281 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.80194 0.83719 1.00000
  Mg5 Mg 0.00000 0.43766 0.70308 1.00000
  Hg1 Hg 0.00000 0.06040 0.64282 1.00000
  Hg2 Hg 0.00000 0.93960 0.35718 1.00000
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