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AcTb3Mg4

Alexandria ALEX

Alex-ID: agm006002159 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcTb3Mg4
Alex-ID
agm006002159
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
467.11
ų
Cell a
5.4786
Å
Cell b
7.7827
Å
Cell c
10.9550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb3Mg4
Ac
2.00 · 12.5%
Tb
6.00 · 37.5%
Mg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.0676
eV/atom
Corrected total energy
-49.8491
eV
Raw total energy
-49.8491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
16.8835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

Tb2Mg TbMg AcMg2

Computed at

2023-09-29 20:42:47.296776

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: agm006002159).

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 agm006002159
data_agm006002159
_cell_length_a     5.47863
_cell_length_b     7.78268
_cell_length_c     10.95503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.10536
_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
  Ac1 Ac 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50009 0.00000 0.75000 1.00000
  Tb4 Tb 0.49991 0.00000 0.25000 1.00000
  Tb5 Tb 0.50022 0.50000 0.75000 1.00000
  Tb6 Tb 0.49978 0.50000 0.25000 1.00000
  Mg1 Mg 0.50000 0.76546 0.00000 1.00000
  Mg2 Mg 0.50000 0.76546 0.50000 1.00000
  Mg3 Mg 0.50000 0.23454 0.00000 1.00000
  Mg4 Mg 0.50000 0.23454 0.50000 1.00000
  Mg5 Mg 0.00032 0.76542 0.75000 1.00000
  Mg6 Mg 0.99968 0.76542 0.25000 1.00000
  Mg7 Mg 0.99968 0.23458 0.25000 1.00000
  Mg8 Mg 0.00032 0.23458 0.75000 1.00000
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