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CaTb2NdHg4

Alexandria ALEX

Alex-ID: agm044474557 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaTb2NdHg4
Alex-ID
agm044474557
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
431.02
ų
Cell a
7.5586
Å
Cell b
7.5586
Å
Cell c
7.5442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb2NdHg4
Ca
2.00 · 12.5%
Tb
4.00 · 25.0%
Nd
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.4753
eV/atom
Corrected total energy
-42.5704
eV
Raw total energy
-42.5704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.3015
Total magnetisation
0.2050
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

CaTb2NdHg4

Computed at

2024-11-01 15:09:21.144485

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: agm044474557).

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 agm044474557
data_agm044474557
_cell_length_a     7.55861
_cell_length_b     7.55861
_cell_length_c     7.54422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.02143
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74446 0.74446 0.75664 1.00000
  Hg2 Hg 0.74446 0.74446 0.24336 1.00000
  Hg3 Hg 0.25554 0.25554 0.75664 1.00000
  Hg4 Hg 0.25554 0.25554 0.24336 1.00000
  Hg5 Hg 0.74446 0.25554 0.75664 1.00000
  Hg6 Hg 0.25554 0.74446 0.75664 1.00000
  Hg7 Hg 0.74446 0.25554 0.24336 1.00000
  Hg8 Hg 0.25554 0.74446 0.24336 1.00000
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