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Ca(Tb3Nd)2

Alexandria ALEX

Alex-ID: agm005683067 · Space group: P-1 (#2)

Basic Information

Formula
Ca(Tb3Nd)2
Alex-ID
agm005683067
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
602.46
ų
Cell a
7.2713
Å
Cell b
12.6720
Å
Cell c
11.5942
Å
α angle
133.62
°
β angle
51.17
°
γ angle
115.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Tb3Nd)2
Ca
2.00 · 11.1%
Tb
12.00 · 66.7%
Nd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
0.0399
eV/atom
Corrected total energy
-77.9630
eV
Raw total energy
-77.9630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
24.6784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1970_spg2

Decomposition

Tb5Nd Tb5Nd3 Ca

Computed at

2023-07-06 15:16:12.472352

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: agm005683067).

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 agm005683067
data_agm005683067
_cell_length_a     7.27130
_cell_length_b     12.67200
_cell_length_c     11.59415
_cell_angle_alpha  133.62181
_cell_angle_beta   51.17070
_cell_angle_gamma  115.57382
_cell_volume       602.45793
_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 0.37731 0.14484 0.97943 1.00000
  Ca2 Ca 0.62269 0.85516 0.02057 1.00000
  Tb1 Tb 0.21584 0.81207 0.63970 1.00000
  Tb2 Tb 0.04304 0.48354 0.31800 1.00000
  Tb3 Tb 0.78416 0.18793 0.36030 1.00000
  Tb4 Tb 0.95696 0.51646 0.68200 1.00000
  Tb5 Tb 0.75764 0.99714 0.48789 1.00000
  Tb6 Tb 0.58115 0.66457 0.16934 1.00000
  Tb7 Tb 0.24236 0.00286 0.51211 1.00000
  Tb8 Tb 0.41885 0.33543 0.83066 1.00000
  Tb9 Tb 0.11443 0.84958 0.02036 1.00000
  Tb10 Tb 0.28003 0.18489 0.35648 1.00000
  Tb11 Tb 0.88557 0.15042 0.97964 1.00000
  Tb12 Tb 0.71997 0.81511 0.64352 1.00000
  Nd1 Nd 0.45649 0.51665 0.68161 1.00000
  Nd2 Nd 0.92475 0.33419 0.82911 1.00000
  Nd3 Nd 0.54351 0.48335 0.31839 1.00000
  Nd4 Nd 0.07525 0.66581 0.17089 1.00000
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