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Ca2Tc2Ni15

Alexandria ALEX

Alex-ID: agm008657752 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca2Tc2Ni15
Alex-ID
agm008657752
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.52
ų
Cell a
6.3379
Å
Cell b
6.3379
Å
Cell c
6.3379
Å
α angle
82.47
°
β angle
82.47
°
γ angle
82.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tc2Ni15
Ca
2.00 · 10.5%
Tc
2.00 · 10.5%
Ni
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.0565
eV/atom
Corrected total energy
-112.5671
eV
Raw total energy
-112.5671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
25.7537
Total magnetisation
5.8654
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Ca5Ni19 Tc3Ni Ni

Computed at

2024-03-03 03:18:21.346458

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: agm008657752).

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 agm008657752
data_agm008657752
_cell_length_a     6.33785
_cell_length_b     6.33785
_cell_length_c     6.33785
_cell_angle_alpha  82.46912
_cell_angle_beta   82.46912
_cell_angle_gamma  82.46912
_cell_volume       248.52297
_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 0.34663 0.34663 0.34663 1.00000
  Ca2 Ca 0.65337 0.65337 0.65337 1.00000
  Tc1 Tc 0.09183 0.09183 0.09183 1.00000
  Tc2 Tc 0.90817 0.90817 0.90817 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.69933 0.00000 0.30067 1.00000
  Ni5 Ni 0.30067 0.69933 0.00000 1.00000
  Ni6 Ni 0.00000 0.30067 0.69933 1.00000
  Ni7 Ni 0.69933 0.30067 0.00000 1.00000
  Ni8 Ni 0.00000 0.69933 0.30067 1.00000
  Ni9 Ni 0.30067 0.00000 0.69933 1.00000
  Ni10 Ni 0.65872 0.15158 0.65872 1.00000
  Ni11 Ni 0.65872 0.65872 0.15158 1.00000
  Ni12 Ni 0.15158 0.65872 0.65872 1.00000
  Ni13 Ni 0.34128 0.84842 0.34128 1.00000
  Ni14 Ni 0.34128 0.34128 0.84842 1.00000
  Ni15 Ni 0.84842 0.34128 0.34128 1.00000
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