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Ca2Tb5Nd4

Alexandria ALEX

Alex-ID: agm005668113 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Tb5Nd4
Alex-ID
agm005668113
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.72
ų
Cell a
9.5915
Å
Cell b
9.5914
Å
Cell c
7.1285
Å
α angle
105.06
°
β angle
95.01
°
γ angle
137.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb5Nd4
Ca
2.00 · 18.2%
Tb
5.00 · 45.5%
Nd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1919
eV/atom
Formation energy
0.1885
eV/atom
Corrected total energy
-44.1814
eV
Raw total energy
-44.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_242_spg12

Decomposition

Tb5Nd3 Ca Nd

Computed at

2023-06-21 11:15:37.741768

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: agm005668113).

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 agm005668113
data_agm005668113
_cell_length_a     9.59147
_cell_length_b     9.59144
_cell_length_c     7.12849
_cell_angle_alpha  105.05766
_cell_angle_beta   95.00692
_cell_angle_gamma  137.90699
_cell_volume       382.72251
_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 0.08677 0.31723 0.40399 1.00000
  Ca2 Ca 0.91323 0.68277 0.59601 1.00000
  Tb1 Tb 0.38015 0.21301 0.11604 1.00000
  Tb2 Tb 0.61985 0.78699 0.88396 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.90303 0.73589 0.11604 1.00000
  Tb5 Tb 0.09697 0.26411 0.88396 1.00000
  Nd1 Nd 0.37725 0.25499 0.63225 1.00000
  Nd2 Nd 0.62275 0.74501 0.36775 1.00000
  Nd3 Nd 0.22223 0.70250 0.92473 1.00000
  Nd4 Nd 0.77777 0.29750 0.07527 1.00000
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