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ThMn(NiAs)2

Alexandria ALEX

Alex-ID: agm046450865 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
ThMn(NiAs)2
Alex-ID
agm046450865
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
99.08
ų
Cell a
4.1029
Å
Cell b
4.1029
Å
Cell c
6.7962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn(NiAs)2
Th
1.00 · 16.7%
Mn
1.00 · 16.7%
Ni
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.6548
eV/atom
Corrected total energy
-41.3875
eV
Raw total energy
-41.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0708
Total magnetisation
3.9854
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Th3Ni3As4 Mn4Ni2As3 Th8Ni17As14 Mn

Computed at

2025-04-16 16:22:30

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: agm046450865).

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 agm046450865
data_agm046450865
_cell_length_a     4.10291
_cell_length_b     4.10291
_cell_length_c     6.79617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       99.07824
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.33615 1.00000
  Ni2 Ni 0.33333 0.66667 0.66385 1.00000
  As1 As 0.66667 0.33333 0.72122 1.00000
  As2 As 0.33333 0.66667 0.27878 1.00000
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