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Th4Zr8Ni15As16

Alexandria ALEX

Alex-ID: agm018933976 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Th4Zr8Ni15As16
Alex-ID
agm018933976
Elements
4
Sites
43
Space group
Pm (#6)
Crystal system
monoclinic
Volume
725.38
ų
Cell a
3.9576
Å
Cell b
9.4014
Å
Cell c
19.6709
Å
α angle
82.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Zr8Ni15As16
Th
4.00 · 9.3%
Zr
8.00 · 18.6%
Ni
15.00 · 34.9%
As
16.00 · 37.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9096
eV/atom
Corrected total energy
-298.3364
eV
Raw total energy
-298.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
18.8294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B8C15D16_0_spg6

Decomposition

Th4Zr8Ni15As16

Computed at

2024-10-15 18:49:14.723247

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: agm018933976).

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 agm018933976
data_agm018933976
_cell_length_a     3.95760
_cell_length_b     9.40142
_cell_length_c     19.67085
_cell_angle_alpha  82.35274
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       725.38462
_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
  Th1 Th 0.50000 0.36855 0.37542 1.00000
  Th2 Th 0.50000 0.36331 0.87859 1.00000
  Th3 Th 0.00000 0.62110 0.12728 1.00000
  Th4 Th 0.00000 0.63603 0.62167 1.00000
  Zr1 Zr 0.50000 0.12688 0.05385 1.00000
  Zr2 Zr 0.50000 0.13144 0.55280 1.00000
  Zr3 Zr 0.00000 0.87389 0.44565 1.00000
  Zr4 Zr 0.00000 0.86612 0.94876 1.00000
  Zr5 Zr 0.50000 0.15460 0.22523 1.00000
  Zr6 Zr 0.50000 0.14124 0.72748 1.00000
  Zr7 Zr 0.00000 0.86041 0.27260 1.00000
  Zr8 Zr 0.00000 0.85693 0.77330 1.00000
  Ni1 Ni 0.50000 0.88590 0.16034 1.00000
  Ni2 Ni 0.50000 0.88178 0.65825 1.00000
  Ni3 Ni 0.00000 0.12204 0.34058 1.00000
  Ni4 Ni 0.00000 0.11644 0.84199 1.00000
  Ni5 Ni 0.50000 0.61557 0.49058 1.00000
  Ni6 Ni 0.50000 0.60928 0.98998 1.00000
  Ni7 Ni 0.00000 0.38404 0.00863 1.00000
  Ni8 Ni 0.00000 0.38927 0.50887 1.00000
  Ni9 Ni 0.50000 0.70742 0.36039 1.00000
  Ni10 Ni 0.50000 0.70345 0.86104 1.00000
  Ni11 Ni 0.00000 0.29211 0.13714 1.00000
  Ni12 Ni 0.00000 0.29541 0.63863 1.00000
  Ni13 Ni 0.50000 0.43869 0.70215 1.00000
  Ni14 Ni 0.00000 0.56504 0.29621 1.00000
  Ni15 Ni 0.00000 0.55979 0.79774 1.00000
  As1 As 0.50000 0.97458 0.34904 1.00000
  As2 As 0.50000 0.96750 0.85201 1.00000
  As3 As 0.00000 0.02997 0.14974 1.00000
  As4 As 0.00000 0.03054 0.64899 1.00000
  As5 As 0.50000 0.82274 0.04613 1.00000
  As6 As 0.50000 0.83395 0.54152 1.00000
  As7 As 0.00000 0.17230 0.45668 1.00000
  As8 As 0.00000 0.16456 0.95826 1.00000
  As9 As 0.50000 0.66640 0.23874 1.00000
  As10 As 0.50000 0.66813 0.74014 1.00000
  As11 As 0.00000 0.33749 0.25702 1.00000
  As12 As 0.00000 0.33016 0.75996 1.00000
  As13 As 0.50000 0.40592 0.08301 1.00000
  As14 As 0.50000 0.40924 0.58005 1.00000
  As15 As 0.00000 0.59491 0.41902 1.00000
  As16 As 0.00000 0.59029 0.91957 1.00000
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