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Ca2TbTmHg4

Alexandria ALEX

Alex-ID: agm047555152 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca2TbTmHg4
Alex-ID
agm047555152
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
420.00
ų
Cell a
7.4758
Å
Cell b
7.4758
Å
Cell c
7.5150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbTmHg4
Ca
4.00 · 25.0%
Tb
2.00 · 12.5%
Tm
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-37.0483
eV
Raw total energy
-37.0483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

CaTbHg2 CaTmHg2

Computed at

2024-11-09 13:20:47.762599

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: agm047555152).

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 agm047555152
data_agm047555152
_cell_length_a     7.47582
_cell_length_b     7.47582
_cell_length_c     7.51499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.99653
_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 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75902 0.75902 0.74485 1.00000
  Hg2 Hg 0.75902 0.75902 0.25515 1.00000
  Hg3 Hg 0.24098 0.24098 0.74485 1.00000
  Hg4 Hg 0.24098 0.24098 0.25515 1.00000
  Hg5 Hg 0.75902 0.24098 0.74485 1.00000
  Hg6 Hg 0.24098 0.75902 0.74485 1.00000
  Hg7 Hg 0.75902 0.24098 0.25515 1.00000
  Hg8 Hg 0.24098 0.75902 0.25515 1.00000
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