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Tm2Np5Hg2

Alexandria ALEX

Alex-ID: agm009632207 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Np5Hg2
Alex-ID
agm009632207
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.82
ų
Cell a
3.6787
Å
Cell b
7.5483
Å
Cell c
9.7512
Å
α angle
110.78
°
β angle
124.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Np5Hg2
Tm
2.00 · 22.2%
Np
5.00 · 55.6%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3293
eV/atom
Formation energy
0.1296
eV/atom
Corrected total energy
-73.2019
eV
Raw total energy
-73.2019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.0152
Total magnetisation
3.8422
μB

Additional Information

Prototype ID

A2B2C5_1174_spg2

Decomposition

Np TmHg

Computed at

2024-06-28 06:21:27.362582

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: agm009632207).

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 agm009632207
data_agm009632207
_cell_length_a     3.67866
_cell_length_b     7.54826
_cell_length_c     9.75124
_cell_angle_alpha  110.77671
_cell_angle_beta   124.36300
_cell_angle_gamma  90.00028
_cell_volume       201.82261
_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 0.02709 0.32656 0.35093 1.00000
  Tm2 Tm 0.97291 0.67344 0.64907 1.00000
  Np1 Np 0.69558 0.87117 0.13059 1.00000
  Np2 Np 0.30442 0.12883 0.86941 1.00000
  Np3 Np 0.17095 0.88682 0.44716 1.00000
  Np4 Np 0.82905 0.11318 0.55284 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.28172 0.52366 0.18696 1.00000
  Hg2 Hg 0.71828 0.47634 0.81304 1.00000
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