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Th2Mg(Ni4B)3

Alexandria ALEX

Alex-ID: agm004499503 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th2Mg(Ni4B)3
Alex-ID
agm004499503
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.66
ų
Cell a
7.1284
Å
Cell b
7.1284
Å
Cell c
7.1284
Å
α angle
58.55
°
β angle
58.55
°
γ angle
58.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mg(Ni4B)3
Th
2.00 · 11.1%
Mg
1.00 · 5.6%
Ni
12.00 · 66.7%
B
3.00 · 16.7%

Energy & Stability

Energy above hull
0.3059
eV/atom
Formation energy
-0.1271
eV/atom
Corrected total energy
-108.1668
eV
Raw total energy
-108.1668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Th3Ni13B2 Mg3Ni7B2 Th(Ni2B)6 ThNi4B

Computed at

2022-06-18 23:50:40.102711

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: agm004499503).

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 agm004499503
data_agm004499503
_cell_length_a     7.12840
_cell_length_b     7.12840
_cell_length_c     7.12840
_cell_angle_alpha  58.55449
_cell_angle_beta   58.55449
_cell_angle_gamma  58.55449
_cell_volume       247.66340
_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 0.59778 0.59778 0.59778 1.00000
  Th2 Th 0.40222 0.40222 0.40222 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.27333 0.27333 0.87590 1.00000
  Ni2 Ni 0.85036 0.85036 0.48247 1.00000
  Ni3 Ni 0.48247 0.85036 0.85036 1.00000
  Ni4 Ni 0.87590 0.27333 0.27333 1.00000
  Ni5 Ni 0.85036 0.48247 0.85036 1.00000
  Ni6 Ni 0.27333 0.87590 0.27333 1.00000
  Ni7 Ni 0.72667 0.72667 0.12410 1.00000
  Ni8 Ni 0.14964 0.14964 0.51753 1.00000
  Ni9 Ni 0.51753 0.14964 0.14964 1.00000
  Ni10 Ni 0.12410 0.72667 0.72667 1.00000
  Ni11 Ni 0.14964 0.51753 0.14964 1.00000
  Ni12 Ni 0.72667 0.12410 0.72667 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
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