Navigation

HEAS Data Platform · Materials Science Database

Tb2Nd2Zn2C

Alexandria ALEX

Alex-ID: agm017151380 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd2Zn2C
Alex-ID
agm017151380
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.33
ų
Cell a
7.5423
Å
Cell b
7.5423
Å
Cell c
7.0105
Å
α angle
66.57
°
β angle
113.43
°
γ angle
151.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Zn2C
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Zn
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.2012
eV/atom
Corrected total energy
-31.9983
eV
Raw total energy
-31.9983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
8.2034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

NdZn Tb2C

Computed at

2025-06-07 15:28:04

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: agm017151380).

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 agm017151380
data_agm017151380
_cell_length_a     7.54225
_cell_length_b     7.54225
_cell_length_c     7.01053
_cell_angle_alpha  66.57084
_cell_angle_beta   113.42916
_cell_angle_gamma  151.72013
_cell_volume       172.32814
_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 0.48827 0.51173 0.22810 1.00000
  Tb2 Tb 0.51173 0.48827 0.77190 1.00000
  Nd1 Nd 0.19278 0.80722 0.19543 1.00000
  Nd2 Nd 0.80722 0.19278 0.80457 1.00000
  Zn1 Zn 0.12724 0.87276 0.59404 1.00000
  Zn2 Zn 0.87276 0.12724 0.40596 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link