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Tb2CdNi3

Alexandria ALEX

Alex-ID: agm033591944 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb2CdNi3
Alex-ID
agm033591944
Elements
3
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
449.89
ų
Cell a
7.2644
Å
Cell b
4.0653
Å
Cell c
15.3015
Å
α angle
90.00
°
β angle
95.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CdNi3
Tb
8.00 · 33.3%
Cd
4.00 · 16.7%
Ni
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-117.7269
eV
Raw total energy
-117.7269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
14.5614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6347_spg11

Decomposition

Tb2CdNi2 TbCdNi TbNi3

Computed at

2025-04-14 05:48:16

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: agm033591944).

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 agm033591944
data_agm033591944
_cell_length_a     7.26444
_cell_length_b     4.06527
_cell_length_c     15.30148
_cell_angle_alpha  90.00000
_cell_angle_beta   95.38028
_cell_angle_gamma  90.00000
_cell_volume       449.89127
_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
  Tb1 Tb 0.30774 0.75000 0.23837 1.00000
  Tb2 Tb 0.83454 0.25000 0.43477 1.00000
  Tb3 Tb 0.16546 0.75000 0.56523 1.00000
  Tb4 Tb 0.69226 0.25000 0.76163 1.00000
  Tb5 Tb 0.20909 0.25000 0.76226 1.00000
  Tb6 Tb 0.98186 0.75000 0.91025 1.00000
  Tb7 Tb 0.01814 0.25000 0.08975 1.00000
  Tb8 Tb 0.79091 0.75000 0.23774 1.00000
  Cd1 Cd 0.34123 0.25000 0.42781 1.00000
  Cd2 Cd 0.65877 0.75000 0.57219 1.00000
  Cd3 Cd 0.47820 0.75000 0.89184 1.00000
  Cd4 Cd 0.52180 0.25000 0.10816 1.00000
  Ni1 Ni 0.57117 0.75000 0.38640 1.00000
  Ni2 Ni 0.08301 0.75000 0.37846 1.00000
  Ni3 Ni 0.42883 0.25000 0.61360 1.00000
  Ni4 Ni 0.91699 0.25000 0.62154 1.00000
  Ni5 Ni 0.43727 0.75000 0.70728 1.00000
  Ni6 Ni 0.94356 0.75000 0.71384 1.00000
  Ni7 Ni 0.71216 0.25000 0.95613 1.00000
  Ni8 Ni 0.27111 0.25000 0.95676 1.00000
  Ni9 Ni 0.28784 0.75000 0.04387 1.00000
  Ni10 Ni 0.72889 0.75000 0.04324 1.00000
  Ni11 Ni 0.56273 0.25000 0.29272 1.00000
  Ni12 Ni 0.05644 0.25000 0.28616 1.00000
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