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Tb2NdMg4

Alexandria ALEX

Alex-ID: agm003443012 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2NdMg4
Alex-ID
agm003443012
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.70
ų
Cell a
5.5431
Å
Cell b
6.0101
Å
Cell c
7.1381
Å
α angle
114.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdMg4
Tb
2.00 · 28.6%
Nd
1.00 · 14.3%
Mg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4554
eV/atom
Formation energy
0.3534
eV/atom
Corrected total energy
-17.9414
eV
Raw total energy
-17.9414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8238
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_936_spg65

Decomposition

TbNdMg2 NdMg3 TbMg

Computed at

2022-02-28 20:35:32.448932

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: agm003443012).

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 agm003443012
data_agm003443012
_cell_length_a     5.54310
_cell_length_b     6.01008
_cell_length_c     7.13808
_cell_angle_alpha  114.89693
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.70194
_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 0.50000 0.13364 0.26727 1.00000
  Tb2 Tb 0.50000 0.86636 0.73273 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.61977 0.23954 1.00000
  Mg2 Mg 0.00000 0.74893 0.49787 1.00000
  Mg3 Mg 0.50000 0.38023 0.76046 1.00000
  Mg4 Mg 0.00000 0.25107 0.50213 1.00000
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