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Ca(Tm3Ni4)2

Alexandria ALEX

Alex-ID: agm072114495 · Space group: P-1 (#2)

Basic Information

Formula
Ca(Tm3Ni4)2
Alex-ID
agm072114495
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
284.84
ų
Cell a
5.3841
Å
Cell b
7.7176
Å
Cell c
8.1086
Å
α angle
110.58
°
β angle
99.81
°
γ angle
108.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Tm3Ni4)2
Ca
1.00 · 6.7%
Tm
6.00 · 40.0%
Ni
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.3489
eV/atom
Corrected total energy
-80.3353
eV
Raw total energy
-80.3353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
9.5487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

TmNi2 TmNi Ca

Computed at

2024-10-05 13:15:14.612440

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: agm072114495).

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 agm072114495
data_agm072114495
_cell_length_a     5.38411
_cell_length_b     7.71764
_cell_length_c     8.10862
_cell_angle_alpha  110.58239
_cell_angle_beta   99.80505
_cell_angle_gamma  108.01873
_cell_volume       284.84191
_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 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.10053 0.33435 0.08130 1.00000
  Tm2 Tm 0.64984 0.84745 0.33316 1.00000
  Tm3 Tm 0.33898 0.63272 0.60566 1.00000
  Tm4 Tm 0.89947 0.66565 0.91870 1.00000
  Tm5 Tm 0.35017 0.15255 0.66684 1.00000
  Tm6 Tm 0.66102 0.36728 0.39434 1.00000
  Ni1 Ni 0.06569 0.69010 0.32477 1.00000
  Ni2 Ni 0.93431 0.30990 0.67523 1.00000
  Ni3 Ni 0.79382 0.02555 0.73702 1.00000
  Ni4 Ni 0.07274 0.23350 0.38796 1.00000
  Ni5 Ni 0.36339 0.56210 0.91909 1.00000
  Ni6 Ni 0.20618 0.97445 0.26298 1.00000
  Ni7 Ni 0.92726 0.76650 0.61204 1.00000
  Ni8 Ni 0.63661 0.43790 0.08091 1.00000
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