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HEAS Data Platform · Materials Science Database

Th5U3(Ni4As3)4

Alexandria ALEX

Alex-ID: agm017388596 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Th5U3(Ni4As3)4
Alex-ID
agm017388596
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
598.87
ų
Cell a
12.9665
Å
Cell b
12.9665
Å
Cell c
4.1130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5U3(Ni4As3)4
Th
5.00 · 13.9%
U
3.00 · 8.3%
Ni
16.00 · 44.4%
As
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.7145
eV/atom
Corrected total energy
-245.0366
eV
Raw total energy
-245.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
32.8184
Total magnetisation
4.2149
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

Th3Ni3As4 UNi5 Th8Ni17As14 U3Ni6As5

Computed at

2024-12-31 13:22:40

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: agm017388596).

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 agm017388596
data_agm017388596
_cell_length_a     12.96646
_cell_length_b     12.96646
_cell_length_c     4.11297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       598.86585
_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 0.81055 0.81055 0.50000 1.00000
  Th2 Th 0.18945 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.18945 0.50000 1.00000
  Th4 Th 0.66667 0.33333 0.00000 1.00000
  Th5 Th 0.33333 0.66667 0.00000 1.00000
  U1 U 0.42223 0.42223 0.00000 1.00000
  U2 U 0.57777 0.00000 0.00000 1.00000
  U3 U 0.00000 0.57777 0.00000 1.00000
  Ni1 Ni 0.26999 0.26999 0.50000 1.00000
  Ni2 Ni 0.73001 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.73001 0.50000 1.00000
  Ni4 Ni 0.80871 0.62064 0.00000 1.00000
  Ni5 Ni 0.37936 0.18807 0.00000 1.00000
  Ni6 Ni 0.81193 0.19129 0.00000 1.00000
  Ni7 Ni 0.18807 0.37936 0.00000 1.00000
  Ni8 Ni 0.19129 0.81193 0.00000 1.00000
  Ni9 Ni 0.62064 0.80871 0.00000 1.00000
  Ni10 Ni 0.63071 0.51301 0.50000 1.00000
  Ni11 Ni 0.48699 0.11770 0.50000 1.00000
  Ni12 Ni 0.88230 0.36929 0.50000 1.00000
  Ni13 Ni 0.11770 0.48699 0.50000 1.00000
  Ni14 Ni 0.36929 0.88230 0.50000 1.00000
  Ni15 Ni 0.51301 0.63071 0.50000 1.00000
  Ni16 Ni 0.00000 0.00000 0.00000 1.00000
  As1 As 0.17995 0.17995 0.00000 1.00000
  As2 As 0.82005 0.00000 0.00000 1.00000
  As3 As 0.00000 0.82005 0.00000 1.00000
  As4 As 0.82266 0.52446 0.50000 1.00000
  As5 As 0.47554 0.29820 0.50000 1.00000
  As6 As 0.70180 0.17734 0.50000 1.00000
  As7 As 0.29820 0.47554 0.50000 1.00000
  As8 As 0.17734 0.70180 0.50000 1.00000
  As9 As 0.52446 0.82266 0.50000 1.00000
  As10 As 0.63330 0.63330 0.00000 1.00000
  As11 As 0.36670 0.00000 0.00000 1.00000
  As12 As 0.00000 0.36670 0.00000 1.00000
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