Navigation

HEAS Data Platform · Materials Science Database

TbMg7Ni3

Alexandria ALEX

Alex-ID: agm012779082 · Space group: Cm (#8)

Basic Information

Formula
TbMg7Ni3
Alex-ID
agm012779082
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
232.73
ų
Cell a
6.5482
Å
Cell b
6.5482
Å
Cell c
8.5176
Å
α angle
54.13
°
β angle
54.13
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMg7Ni3
Tb
1.00 · 9.1%
Mg
7.00 · 63.6%
Ni
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-33.4087
eV
Raw total energy
-33.4087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

Mg2Ni Tb2Mg3Ni2 Mg

Computed at

2024-07-18 19:43:05.234935

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: agm012779082).

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 agm012779082
data_agm012779082
_cell_length_a     6.54817
_cell_length_b     6.54817
_cell_length_c     8.51765
_cell_angle_alpha  54.13180
_cell_angle_beta   54.13180
_cell_angle_gamma  59.86549
_cell_volume       232.72909
_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
  Tb1 Tb 0.19264 0.19264 0.19793 1.00000
  Mg1 Mg 0.57353 0.57353 0.75020 1.00000
  Mg2 Mg 0.76605 0.76605 0.06635 1.00000
  Mg3 Mg 0.15687 0.15687 0.61663 1.00000
  Mg4 Mg 0.74327 0.25609 0.10235 1.00000
  Mg5 Mg 0.25609 0.74327 0.10235 1.00000
  Mg6 Mg 0.63583 0.13479 0.64660 1.00000
  Mg7 Mg 0.13479 0.63583 0.64660 1.00000
  Ni1 Ni 0.87486 0.87486 0.40949 1.00000
  Ni2 Ni 0.51516 0.87656 0.39635 1.00000
  Ni3 Ni 0.87656 0.51516 0.39635 1.00000
Get direct link