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Ca4Th2NbHg

Alexandria ALEX

Alex-ID: agm012770646 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca4Th2NbHg
Alex-ID
agm012770646
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
246.03
ų
Cell a
4.9661
Å
Cell b
4.9661
Å
Cell c
9.9759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Th2NbHg
Ca
4.00 · 50.0%
Th
2.00 · 25.0%
Nb
1.00 · 12.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4620
eV/atom
Formation energy
0.3155
eV/atom
Corrected total energy
-30.7594
eV
Raw total energy
-30.7594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6865
Total magnetisation
2.9473
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Ca3Hg Ca Nb Th

Computed at

2024-06-28 23:30:10.162582

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: agm012770646).

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 agm012770646
data_agm012770646
_cell_length_a     4.96613
_cell_length_b     4.96613
_cell_length_c     9.97589
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.03015
_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
  Ca1 Ca 0.00000 0.50000 0.28689 1.00000
  Ca2 Ca 0.00000 0.50000 0.71311 1.00000
  Ca3 Ca 0.50000 0.00000 0.28689 1.00000
  Ca4 Ca 0.50000 0.00000 0.71311 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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