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CeNd(TlHg)2

Alexandria ALEX

Alex-ID: agm047136270 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
CeNd(TlHg)2
Alex-ID
agm047136270
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
330.52
ų
Cell a
5.3517
Å
Cell b
6.6688
Å
Cell c
9.2612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(TlHg)2
Ce
2.00 · 16.7%
Nd
2.00 · 16.7%
Tl
4.00 · 33.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.3370
eV/atom
Corrected total energy
-36.3653
eV
Raw total energy
-36.3652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.6744
Total magnetisation
2.0595
μB

Additional Information

Prototype ID

ABC2D2_633_spg26

Decomposition

Nd3Tl5 NdTl3 CeHg2

Computed at

2024-11-07 04:05:48.245302

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: agm047136270).

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 agm047136270
data_agm047136270
_cell_length_a     5.35167
_cell_length_b     6.66876
_cell_length_c     9.26119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.52237
_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
  Ce1 Ce 0.00000 0.00103 0.83350 1.00000
  Ce2 Ce 0.00000 0.50103 0.16650 1.00000
  Nd1 Nd 0.50000 0.01457 0.33375 1.00000
  Nd2 Nd 0.50000 0.51457 0.66625 1.00000
  Tl1 Tl 0.00000 0.25954 0.50171 1.00000
  Tl2 Tl 0.50000 0.25492 0.99832 1.00000
  Tl3 Tl 0.00000 0.75954 0.49829 1.00000
  Tl4 Tl 0.50000 0.75492 0.00168 1.00000
  Hg1 Hg 0.50000 0.01676 0.66731 1.00000
  Hg2 Hg 0.00000 0.49879 0.83375 1.00000
  Hg3 Hg 0.50000 0.51676 0.33269 1.00000
  Hg4 Hg 0.00000 0.99879 0.16625 1.00000
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