Navigation

HEAS Data Platform · Materials Science Database

ThMgNi

Alexandria ALEX

Alex-ID: agm005642644 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
ThMgNi
Alex-ID
agm005642644
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
388.09
ų
Cell a
3.8541
Å
Cell b
7.6351
Å
Cell c
13.1886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgNi
Th
6.00 · 33.3%
Mg
6.00 · 33.3%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.2740
eV/atom
Corrected total energy
-93.7366
eV
Raw total energy
-93.7366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
16.1831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Th2MgNi2 Mg

Computed at

2023-06-17 20:26:20.717820

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: agm005642644).

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 agm005642644
data_agm005642644
_cell_length_a     3.85409
_cell_length_b     7.63511
_cell_length_c     13.18862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       388.09362
_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 0.22471 0.95743 1.00000
  Th2 Th 0.00000 0.77529 0.04257 1.00000
  Th3 Th 0.00000 0.22471 0.54257 1.00000
  Th4 Th 0.00000 0.77529 0.45743 1.00000
  Th5 Th 0.00000 0.13945 0.25000 1.00000
  Th6 Th 0.00000 0.86055 0.75000 1.00000
  Mg1 Mg 0.50000 0.43803 0.12773 1.00000
  Mg2 Mg 0.50000 0.56197 0.87227 1.00000
  Mg3 Mg 0.50000 0.43803 0.37227 1.00000
  Mg4 Mg 0.50000 0.56197 0.62773 1.00000
  Mg5 Mg 0.50000 0.78922 0.25000 1.00000
  Mg6 Mg 0.50000 0.21078 0.75000 1.00000
  Ni1 Ni 0.50000 0.05938 0.09566 1.00000
  Ni2 Ni 0.50000 0.94062 0.90434 1.00000
  Ni3 Ni 0.50000 0.05938 0.40434 1.00000
  Ni4 Ni 0.50000 0.94062 0.59566 1.00000
  Ni5 Ni 0.00000 0.55697 0.25000 1.00000
  Ni6 Ni 0.00000 0.44303 0.75000 1.00000
Get direct link