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CaTmHf2(Co3Ni8)2

Alexandria ALEX

Alex-ID: agm010714834 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CaTmHf2(Co3Ni8)2
Alex-ID
agm010714834
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
333.08
ų
Cell a
6.3854
Å
Cell b
6.3854
Å
Cell c
11.8740
Å
α angle
90.05
°
β angle
90.05
°
γ angle
43.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTmHf2(Co3Ni8)2
Ca
1.00 · 3.8%
Tm
1.00 · 3.8%
Hf
2.00 · 7.7%
Co
6.00 · 23.1%
Ni
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.1619
eV/atom
Corrected total energy
-165.8739
eV
Raw total energy
-165.8739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
32.1027
Total magnetisation
14.4698
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Co3Ni Ca5Ni19 TmNi5 HfNi3 Co

Computed at

2024-05-28 14:14:52.919351

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: agm010714834).

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 agm010714834
data_agm010714834
_cell_length_a     6.38536
_cell_length_b     6.38536
_cell_length_c     11.87396
_cell_angle_alpha  90.05458
_cell_angle_beta   90.05458
_cell_angle_gamma  43.47069
_cell_volume       333.07693
_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 0.49438 0.49438 0.50597 1.00000
  Tm1 Tm 0.99211 0.99211 0.00759 1.00000
  Hf1 Hf 0.68458 0.68458 0.31395 1.00000
  Hf2 Hf 0.18627 0.18627 0.81518 1.00000
  Co1 Co 0.32199 0.32199 0.31707 1.00000
  Co2 Co 0.82205 0.82205 0.81884 1.00000
  Co3 Co 0.18178 0.18178 0.17728 1.00000
  Co4 Co 0.68240 0.68240 0.67867 1.00000
  Co5 Co 0.82587 0.82587 0.17312 1.00000
  Co6 Co 0.32669 0.32669 0.67400 1.00000
  Ni1 Ni 0.60255 0.60255 0.10256 1.00000
  Ni2 Ni 0.10576 0.10576 0.60664 1.00000
  Ni3 Ni 0.89400 0.89400 0.39339 1.00000
  Ni4 Ni 0.39704 0.39704 0.89839 1.00000
  Ni5 Ni 0.11268 0.11268 0.38689 1.00000
  Ni6 Ni 0.61132 0.61132 0.88905 1.00000
  Ni7 Ni 0.38579 0.38579 0.11346 1.00000
  Ni8 Ni 0.88567 0.88567 0.61516 1.00000
  Ni9 Ni 0.24383 0.74988 0.24811 1.00000
  Ni10 Ni 0.74591 0.24749 0.75196 1.00000
  Ni11 Ni 0.74988 0.24383 0.24811 1.00000
  Ni12 Ni 0.24749 0.74591 0.75196 1.00000
  Ni13 Ni 0.00188 0.49855 0.50315 1.00000
  Ni14 Ni 0.50177 0.99776 0.00317 1.00000
  Ni15 Ni 0.49855 0.00188 0.50315 1.00000
  Ni16 Ni 0.99776 0.50177 0.00317 1.00000
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