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HEAS Data Platform · Materials Science Database

Tm23Ni7Hg4

Alexandria ALEX

Alex-ID: agm008590804 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Tm23Ni7Hg4
Alex-ID
agm008590804
Elements
3
Sites
68
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,642.72
ų
Cell a
9.4054
Å
Cell b
9.4054
Å
Cell c
21.4429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm23Ni7Hg4
Tm
46.00 · 67.6%
Ni
14.00 · 20.6%
Hg
8.00 · 11.8%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.3436
eV/atom
Corrected total energy
-312.9184
eV
Raw total energy
-312.9184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
81.3783
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A4B7C23_0_spg186

Decomposition

Tm12Ni5Hg Tm10NiHg3 TmNi

Computed at

2024-10-29 22:17:02.819186

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: agm008590804).

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 agm008590804
data_agm008590804
_cell_length_a     9.40535
_cell_length_b     9.40535
_cell_length_c     21.44286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1642.71996
_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 0.20822 0.41643 0.72162 1.00000
  Tm2 Tm 0.20822 0.79178 0.72162 1.00000
  Tm3 Tm 0.79178 0.58357 0.22162 1.00000
  Tm4 Tm 0.58357 0.79178 0.72162 1.00000
  Tm5 Tm 0.79178 0.20822 0.22162 1.00000
  Tm6 Tm 0.41643 0.20822 0.22162 1.00000
  Tm7 Tm 0.79136 0.58271 0.94674 1.00000
  Tm8 Tm 0.79136 0.20864 0.94674 1.00000
  Tm9 Tm 0.20864 0.41729 0.44674 1.00000
  Tm10 Tm 0.41729 0.20864 0.94674 1.00000
  Tm11 Tm 0.20864 0.79136 0.44674 1.00000
  Tm12 Tm 0.58271 0.79136 0.44674 1.00000
  Tm13 Tm 0.21048 0.42097 0.99069 1.00000
  Tm14 Tm 0.21048 0.78952 0.99069 1.00000
  Tm15 Tm 0.78952 0.57903 0.49069 1.00000
  Tm16 Tm 0.57903 0.78952 0.99069 1.00000
  Tm17 Tm 0.78952 0.21048 0.49069 1.00000
  Tm18 Tm 0.42097 0.21048 0.49069 1.00000
  Tm19 Tm 0.87356 0.74711 0.63458 1.00000
  Tm20 Tm 0.87356 0.12644 0.63458 1.00000
  Tm21 Tm 0.12644 0.25289 0.13458 1.00000
  Tm22 Tm 0.25289 0.12644 0.63458 1.00000
  Tm23 Tm 0.12644 0.87356 0.13458 1.00000
  Tm24 Tm 0.74711 0.87356 0.13458 1.00000
  Tm25 Tm 0.45763 0.91525 0.85645 1.00000
  Tm26 Tm 0.45763 0.54237 0.85645 1.00000
  Tm27 Tm 0.54237 0.08475 0.35645 1.00000
  Tm28 Tm 0.08475 0.54237 0.85645 1.00000
  Tm29 Tm 0.54237 0.45763 0.35645 1.00000
  Tm30 Tm 0.91525 0.45763 0.35645 1.00000
  Tm31 Tm 0.00000 0.00000 0.99292 1.00000
  Tm32 Tm 0.00000 0.00000 0.49292 1.00000
  Tm33 Tm 0.46042 0.92084 0.58592 1.00000
  Tm34 Tm 0.46042 0.53958 0.58592 1.00000
  Tm35 Tm 0.53958 0.07916 0.08592 1.00000
  Tm36 Tm 0.07916 0.53958 0.58592 1.00000
  Tm37 Tm 0.53958 0.46042 0.08592 1.00000
  Tm38 Tm 0.92084 0.46042 0.08592 1.00000
  Tm39 Tm 0.80206 0.60412 0.78303 1.00000
  Tm40 Tm 0.80206 0.19794 0.78303 1.00000
  Tm41 Tm 0.19794 0.39588 0.28303 1.00000
  Tm42 Tm 0.39588 0.19794 0.78303 1.00000
  Tm43 Tm 0.19794 0.80206 0.28303 1.00000
  Tm44 Tm 0.60412 0.80206 0.28303 1.00000
  Tm45 Tm 0.66667 0.33333 0.64466 1.00000
  Tm46 Tm 0.33333 0.66667 0.14466 1.00000
  Ni1 Ni 0.52264 0.04529 0.71093 1.00000
  Ni2 Ni 0.52264 0.47736 0.71093 1.00000
  Ni3 Ni 0.47736 0.95471 0.21093 1.00000
  Ni4 Ni 0.95471 0.47736 0.71093 1.00000
  Ni5 Ni 0.47736 0.52264 0.21093 1.00000
  Ni6 Ni 0.04529 0.52264 0.21093 1.00000
  Ni7 Ni 0.66667 0.33333 0.86024 1.00000
  Ni8 Ni 0.33333 0.66667 0.36024 1.00000
  Ni9 Ni 0.14209 0.28418 0.56194 1.00000
  Ni10 Ni 0.14209 0.85791 0.56194 1.00000
  Ni11 Ni 0.85791 0.71582 0.06194 1.00000
  Ni12 Ni 0.71582 0.85791 0.56194 1.00000
  Ni13 Ni 0.85791 0.14209 0.06194 1.00000
  Ni14 Ni 0.28418 0.14209 0.06194 1.00000
  Hg1 Hg 0.00000 0.00000 0.74585 1.00000
  Hg2 Hg 0.00000 0.00000 0.24585 1.00000
  Hg3 Hg 0.11416 0.22831 0.86579 1.00000
  Hg4 Hg 0.11416 0.88584 0.86579 1.00000
  Hg5 Hg 0.88584 0.77169 0.36579 1.00000
  Hg6 Hg 0.77169 0.88584 0.86579 1.00000
  Hg7 Hg 0.88584 0.11416 0.36579 1.00000
  Hg8 Hg 0.22831 0.11416 0.36579 1.00000
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