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Tm4CrHg3

Alexandria ALEX

Alex-ID: agm012939655 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
Tm4CrHg3
Alex-ID
agm012939655
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
384.77
ų
Cell a
6.3027
Å
Cell b
6.2963
Å
Cell c
9.6958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CrHg3
Tm
8.00 · 50.0%
Cr
2.00 · 12.5%
Hg
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2639
eV/atom
Formation energy
-0.0904
eV/atom
Corrected total energy
-58.6311
eV
Raw total energy
-58.6311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
17.2169
Total magnetisation
7.2353
μB

Additional Information

Prototype ID

AB3C4_426_spg31

Decomposition

Tm2Hg Cr TmHg

Computed at

2024-06-24 11:22:54.036560

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: agm012939655).

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 agm012939655
data_agm012939655
_cell_length_a     6.30273
_cell_length_b     6.29634
_cell_length_c     9.69584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.77088
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.75000 0.24013 0.25000 1.00000
  Tm4 Tm 0.25000 0.75987 0.25000 1.00000
  Tm5 Tm 0.00000 0.50000 0.50000 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
  Tm7 Tm 0.25000 0.75987 0.75000 1.00000
  Tm8 Tm 0.75000 0.24013 0.75000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.73107 0.25000 1.00000
  Hg3 Hg 0.25000 0.26893 0.25000 1.00000
  Hg4 Hg 0.00000 0.00000 0.50000 1.00000
  Hg5 Hg 0.25000 0.26893 0.75000 1.00000
  Hg6 Hg 0.75000 0.73107 0.75000 1.00000
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