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Th2MgFeHg

Alexandria ALEX

Alex-ID: agm045864041 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Th2MgFeHg
Alex-ID
agm045864041
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
246.04
ų
Cell a
8.0170
Å
Cell b
3.8975
Å
Cell c
8.2695
Å
α angle
90.00
°
β angle
107.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgFeHg
Th
4.00 · 40.0%
Mg
2.00 · 20.0%
Fe
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1770
eV/atom
Corrected total energy
-52.2957
eV
Raw total energy
-52.2957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
8.5508
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Th2MgFeHg

Computed at

2024-12-22 09:44:28

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: agm045864041).

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 agm045864041
data_agm045864041
_cell_length_a     8.01703
_cell_length_b     3.89749
_cell_length_c     8.26952
_cell_angle_alpha  90.00000
_cell_angle_beta   107.78901
_cell_angle_gamma  90.00000
_cell_volume       246.03761
_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
  Th1 Th 0.66681 0.25000 0.41323 1.00000
  Th2 Th 0.01976 0.25000 0.23745 1.00000
  Th3 Th 0.33319 0.75000 0.58677 1.00000
  Th4 Th 0.98024 0.75000 0.76255 1.00000
  Mg1 Mg 0.65562 0.75000 0.06860 1.00000
  Mg2 Mg 0.34438 0.25000 0.93140 1.00000
  Fe1 Fe 0.89284 0.75000 0.38370 1.00000
  Fe2 Fe 0.10716 0.25000 0.61630 1.00000
  Hg1 Hg 0.32447 0.75000 0.17943 1.00000
  Hg2 Hg 0.67553 0.25000 0.82057 1.00000
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