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Th5Np2Co2Hg

Alexandria ALEX

Alex-ID: agm034456285 · Space group: P4/mbm (#127)

Basic Information

Formula
Th5Np2Co2Hg
Alex-ID
agm034456285
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
531.03
ų
Cell a
3.6551
Å
Cell b
12.0543
Å
Cell c
12.0526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Np2Co2Hg
Th
10.00 · 50.0%
Np
4.00 · 20.0%
Co
4.00 · 20.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2568
eV/atom
Formation energy
0.0602
eV/atom
Corrected total energy
-153.9990
eV
Raw total energy
-153.9990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
53.9515
Total magnetisation
19.1714
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Th11Co4Hg9 Th6CoHg2 Th7Co3 Np

Computed at

2024-12-05 03:00:00

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: agm034456285).

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 agm034456285
data_agm034456285
_cell_length_a     3.65506
_cell_length_b     12.05432
_cell_length_c     12.05260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00148
_cell_angle_gamma  90.00000
_cell_volume       531.02818
_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 0.49992 0.03526 0.92676 1.00000
  Th2 Th 0.50005 0.46469 0.07300 1.00000
  Th3 Th 0.50012 0.17688 0.21479 1.00000
  Th4 Th 0.50005 0.53531 0.57300 1.00000
  Th5 Th 0.49993 0.32329 0.78533 1.00000
  Th6 Th 0.49992 0.96474 0.42676 1.00000
  Th7 Th 0.49993 0.67671 0.28533 1.00000
  Th8 Th 0.50012 0.82312 0.71479 1.00000
  Th9 Th 0.50003 0.75002 0.00011 1.00000
  Th10 Th 0.50003 0.24998 0.50011 1.00000
  Np1 Np 0.99989 0.57553 0.82527 1.00000
  Np2 Np 0.00006 0.92466 0.17460 1.00000
  Np3 Np 0.00006 0.07534 0.67460 1.00000
  Np4 Np 0.99989 0.42447 0.32527 1.00000
  Co1 Co 0.99998 0.12944 0.37955 1.00000
  Co2 Co 0.00004 0.37065 0.62064 1.00000
  Co3 Co 0.00004 0.62935 0.12064 1.00000
  Co4 Co 0.99998 0.87056 0.87955 1.00000
  Hg1 Hg 0.00003 0.24979 0.00007 1.00000
  Hg2 Hg 0.00003 0.75021 0.50007 1.00000
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