Ca4Tb(SiNi)10

Alexandria ALEX

Alex-ID: agm021019061 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula

Ca4Tb(SiNi)10

Alex-ID

agm021019061

Elements

Sites

Space group

I4/mmm (#139)

Crystal system

tetragonal

Volume

383.55

Å³

Cell a

24.3159

Cell b

24.3159

Cell c

24.3159

α angle

170.60

β angle

170.60

γ angle

13.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca4Tb(SiNi)10

4.00 · 16.0%

1.00 · 4.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6870

eV/atom

Corrected total energy

-141.8841

Raw total energy

-141.8841

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

14.6304

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Ca4Tb(SiNi)10

Computed at

2025-02-11 22:59:53.309659

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: agm021019061).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021019061
data_agm021019061
_cell_length_a     24.31593
_cell_length_b     24.31593
_cell_length_c     24.31593
_cell_angle_alpha  170.59943
_cell_angle_beta   170.59943
_cell_angle_gamma  13.30942
_cell_volume       383.55319
_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 0.59939 0.59939 0.00000 1.00000
  Ca2 Ca 0.19976 0.19976 0.00000 1.00000
  Ca3 Ca 0.80024 0.80024 0.00000 1.00000
  Ca4 Ca 0.40061 0.40061 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.52502 0.52502 0.00000 1.00000
  Si2 Si 0.12544 0.12544 0.00000 1.00000
  Si3 Si 0.72580 0.72580 0.00000 1.00000
  Si4 Si 0.32610 0.32610 0.00000 1.00000
  Si5 Si 0.92637 0.92637 0.00000 1.00000
  Si6 Si 0.07363 0.07363 0.00000 1.00000
  Si7 Si 0.67390 0.67390 0.00000 1.00000
  Si8 Si 0.27420 0.27420 0.00000 1.00000
  Si9 Si 0.87456 0.87456 0.00000 1.00000
  Si10 Si 0.47498 0.47498 0.00000 1.00000
  Ni1 Ni 0.54947 0.04947 0.50000 1.00000
  Ni2 Ni 0.14965 0.64965 0.50000 1.00000
  Ni3 Ni 0.75000 0.25000 0.50000 1.00000
  Ni4 Ni 0.35035 0.85035 0.50000 1.00000
  Ni5 Ni 0.95053 0.45053 0.50000 1.00000
  Ni6 Ni 0.04947 0.54947 0.50000 1.00000
  Ni7 Ni 0.64965 0.14965 0.50000 1.00000
  Ni8 Ni 0.25000 0.75000 0.50000 1.00000
  Ni9 Ni 0.85035 0.35035 0.50000 1.00000
  Ni10 Ni 0.45053 0.95053 0.50000 1.00000

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