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HEAS Data Platform · Materials Science Database

Th8Ni18As11

Alexandria ALEX

Alex-ID: agm008291095 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Th8Ni18As11
Alex-ID
agm008291095
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,242.11
ų
Cell a
18.8487
Å
Cell b
18.8487
Å
Cell c
4.0371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Ni18As11
Th
16.00 · 21.6%
Ni
36.00 · 48.6%
As
22.00 · 29.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8090
eV/atom
Corrected total energy
-489.1323
eV
Raw total energy
-489.1323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
51.9406
Total magnetisation
0.0086
μB

Additional Information

Prototype ID

A8B11C18_0_spg187

Decomposition

Th8Ni18As11

Computed at

2024-11-02 08:46:40.681408

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: agm008291095).

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 agm008291095
data_agm008291095
_cell_length_a     18.84874
_cell_length_b     18.84874
_cell_length_c     4.03707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1242.11418
_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 0.62305 0.81152 0.50000 1.00000
  Th2 Th 0.18848 0.81152 0.50000 1.00000
  Th3 Th 0.18848 0.37695 0.50000 1.00000
  Th4 Th 0.18493 0.59247 0.50000 1.00000
  Th5 Th 0.40753 0.59247 0.50000 1.00000
  Th6 Th 0.40753 0.81507 0.50000 1.00000
  Th7 Th 0.21440 0.10720 0.00000 1.00000
  Th8 Th 0.89280 0.10720 0.00000 1.00000
  Th9 Th 0.89280 0.78560 0.00000 1.00000
  Th10 Th 0.44689 0.33421 0.00000 1.00000
  Th11 Th 0.66579 0.11268 0.00000 1.00000
  Th12 Th 0.44689 0.11268 0.00000 1.00000
  Th13 Th 0.88732 0.55311 0.00000 1.00000
  Th14 Th 0.66579 0.55311 0.00000 1.00000
  Th15 Th 0.88732 0.33421 0.00000 1.00000
  Th16 Th 0.66667 0.33333 0.00000 1.00000
  Ni1 Ni 0.08518 0.04259 0.50000 1.00000
  Ni2 Ni 0.95741 0.04259 0.50000 1.00000
  Ni3 Ni 0.95741 0.91482 0.50000 1.00000
  Ni4 Ni 0.37320 0.40833 0.50000 1.00000
  Ni5 Ni 0.59167 0.96486 0.50000 1.00000
  Ni6 Ni 0.37320 0.96486 0.50000 1.00000
  Ni7 Ni 0.03514 0.62680 0.50000 1.00000
  Ni8 Ni 0.59167 0.62680 0.50000 1.00000
  Ni9 Ni 0.03514 0.40833 0.50000 1.00000
  Ni10 Ni 0.03719 0.73560 0.00000 1.00000
  Ni11 Ni 0.26440 0.30159 0.00000 1.00000
  Ni12 Ni 0.03719 0.30159 0.00000 1.00000
  Ni13 Ni 0.69841 0.96281 0.00000 1.00000
  Ni14 Ni 0.26440 0.96281 0.00000 1.00000
  Ni15 Ni 0.69841 0.73560 0.00000 1.00000
  Ni16 Ni 0.03726 0.51863 0.00000 1.00000
  Ni17 Ni 0.48137 0.51863 0.00000 1.00000
  Ni18 Ni 0.48137 0.96274 0.00000 1.00000
  Ni19 Ni 0.47898 0.73949 0.00000 1.00000
  Ni20 Ni 0.26051 0.73949 0.00000 1.00000
  Ni21 Ni 0.26051 0.52102 0.00000 1.00000
  Ni22 Ni 0.81261 0.40631 0.50000 1.00000
  Ni23 Ni 0.59369 0.40631 0.50000 1.00000
  Ni24 Ni 0.59369 0.18739 0.50000 1.00000
  Ni25 Ni 0.03201 0.83818 0.50000 1.00000
  Ni26 Ni 0.16182 0.19383 0.50000 1.00000
  Ni27 Ni 0.03201 0.19383 0.50000 1.00000
  Ni28 Ni 0.80617 0.96799 0.50000 1.00000
  Ni29 Ni 0.16182 0.96799 0.50000 1.00000
  Ni30 Ni 0.80617 0.83818 0.50000 1.00000
  Ni31 Ni 0.90606 0.95303 0.00000 1.00000
  Ni32 Ni 0.04697 0.95303 0.00000 1.00000
  Ni33 Ni 0.04697 0.09394 0.00000 1.00000
  Ni34 Ni 0.37676 0.18838 0.50000 1.00000
  Ni35 Ni 0.81162 0.18838 0.50000 1.00000
  Ni36 Ni 0.81162 0.62324 0.50000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.95654 0.47827 0.50000 1.00000
  As3 As 0.52173 0.47827 0.50000 1.00000
  As4 As 0.52173 0.04346 0.50000 1.00000
  As5 As 0.33365 0.44928 0.00000 1.00000
  As6 As 0.55072 0.88436 0.00000 1.00000
  As7 As 0.33365 0.88436 0.00000 1.00000
  As8 As 0.11564 0.66635 0.00000 1.00000
  As9 As 0.55072 0.66635 0.00000 1.00000
  As10 As 0.11564 0.44928 0.00000 1.00000
  As11 As 0.76436 0.88218 0.00000 1.00000
  As12 As 0.11782 0.88218 0.00000 1.00000
  As13 As 0.11782 0.23564 0.00000 1.00000
  As14 As 0.95493 0.69529 0.50000 1.00000
  As15 As 0.30471 0.25965 0.50000 1.00000
  As16 As 0.95493 0.25965 0.50000 1.00000
  As17 As 0.74035 0.04507 0.50000 1.00000
  As18 As 0.30471 0.04507 0.50000 1.00000
  As19 As 0.74035 0.69529 0.50000 1.00000
  As20 As 0.52172 0.26086 0.50000 1.00000
  As21 As 0.73914 0.26086 0.50000 1.00000
  As22 As 0.73914 0.47828 0.50000 1.00000
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