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LaTmHf2(Cu3Ni8)2

Alexandria ALEX

Alex-ID: agm010573643 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LaTmHf2(Cu3Ni8)2
Alex-ID
agm010573643
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
342.55
ų
Cell a
6.4478
Å
Cell b
6.4478
Å
Cell c
11.9729
Å
α angle
89.41
°
β angle
89.41
°
γ angle
43.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTmHf2(Cu3Ni8)2
La
1.00 · 3.8%
Tm
1.00 · 3.8%
Hf
2.00 · 7.7%
Cu
6.00 · 23.1%
Ni
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-0.2217
eV/atom
Corrected total energy
-152.5717
eV
Raw total energy
-152.5717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
24.7577
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

TmNi5 LaNi5 HfNi3 Cu

Computed at

2024-06-24 11:40:48.005642

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: agm010573643).

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 agm010573643
data_agm010573643
_cell_length_a     6.44780
_cell_length_b     6.44780
_cell_length_c     11.97293
_cell_angle_alpha  89.40614
_cell_angle_beta   89.40614
_cell_angle_gamma  43.48981
_cell_volume       342.55298
_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
  La1 La 0.49555 0.49555 0.49469 1.00000
  Tm1 Tm 0.99399 0.99399 0.99485 1.00000
  Hf1 Hf 0.68367 0.68367 0.68699 1.00000
  Hf2 Hf 0.18303 0.18303 0.18008 1.00000
  Cu1 Cu 0.32309 0.32309 0.68043 1.00000
  Cu2 Cu 0.82580 0.82580 0.17171 1.00000
  Cu3 Cu 0.17325 0.17325 0.82806 1.00000
  Cu4 Cu 0.67875 0.67875 0.32091 1.00000
  Cu5 Cu 0.83227 0.83227 0.83180 1.00000
  Cu6 Cu 0.32786 0.32786 0.32808 1.00000
  Ni1 Ni 0.59995 0.59995 0.89959 1.00000
  Ni2 Ni 0.10796 0.10796 0.39131 1.00000
  Ni3 Ni 0.89394 0.89394 0.60833 1.00000
  Ni4 Ni 0.39715 0.39715 0.09970 1.00000
  Ni5 Ni 0.11376 0.11376 0.61505 1.00000
  Ni6 Ni 0.61024 0.61024 0.10926 1.00000
  Ni7 Ni 0.38780 0.38780 0.88908 1.00000
  Ni8 Ni 0.88552 0.88552 0.38400 1.00000
  Ni9 Ni 0.75001 0.24780 0.75164 1.00000
  Ni10 Ni 0.24708 0.74842 0.24457 1.00000
  Ni11 Ni 0.24780 0.75001 0.75164 1.00000
  Ni12 Ni 0.74842 0.24708 0.24457 1.00000
  Ni13 Ni 0.49891 0.99816 0.49936 1.00000
  Ni14 Ni 0.99694 0.49912 0.99748 1.00000
  Ni15 Ni 0.99816 0.49891 0.49936 1.00000
  Ni16 Ni 0.49912 0.99694 0.99748 1.00000
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