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Ca8TbNi4

Alexandria ALEX

Alex-ID: agm098171981 · Space group: P1 (#1)

Basic Information

Formula
Ca8TbNi4
Alex-ID
agm098171981
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
380.31
ų
Cell a
3.7593
Å
Cell b
10.5621
Å
Cell c
10.6771
Å
α angle
63.78
°
β angle
90.00
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8TbNi4
Ca
8.00 · 61.5%
Tb
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.0442
eV/atom
Corrected total energy
-44.3592
eV
Raw total energy
-44.3592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1425_spg8

Decomposition

TbNi2 Ca2Ni Ca

Computed at

2025-06-02 15:20:22

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: agm098171981).

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 agm098171981
data_agm098171981
_cell_length_a     3.75934
_cell_length_b     10.56205
_cell_length_c     10.67708
_cell_angle_alpha  63.77851
_cell_angle_beta   89.99728
_cell_angle_gamma  89.69106
_cell_volume       380.31359
_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 0.50629 0.17168 0.27729 1.00000
  Ca2 Ca 0.49340 0.76119 0.02650 1.00000
  Ca3 Ca 0.49189 0.48761 0.62466 1.00000
  Ca4 Ca 0.49778 0.15287 0.61685 1.00000
  Ca5 Ca 0.00533 0.84566 0.33350 1.00000
  Ca6 Ca 0.99536 0.46118 0.31892 1.00000
  Ca7 Ca 0.99669 0.44466 0.94488 1.00000
  Ca8 Ca 0.51819 0.81915 0.66878 1.00000
  Tb1 Tb 0.49733 0.11517 0.95742 1.00000
  Ni1 Ni 0.99752 0.99565 0.84532 1.00000
  Ni2 Ni 0.49543 0.46804 0.12675 1.00000
  Ni3 Ni 0.99505 0.26060 0.76839 1.00000
  Ni4 Ni 0.00974 0.01654 0.49073 1.00000
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