Navigation

HEAS Data Platform · Materials Science Database

Tb2SmDyMg

Alexandria ALEX

Alex-ID: agm005014594 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb2SmDyMg
Alex-ID
agm005014594
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
306.65
ų
Cell a
5.6019
Å
Cell b
6.1286
Å
Cell c
9.4515
Å
α angle
70.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmDyMg
Tb
4.00 · 40.0%
Sm
2.00 · 20.0%
Dy
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-40.1912
eV
Raw total energy
-40.1912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
14.3189
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

TbSmMg2 Tb5Sm Tb2Mg Tb(SmDy3)2

Computed at

2022-07-04 14:37:12.960893

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: agm005014594).

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 agm005014594
data_agm005014594
_cell_length_a     5.60195
_cell_length_b     6.12858
_cell_length_c     9.45147
_cell_angle_alpha  70.91130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.64558
_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 0.75000 0.75319 0.79743 1.00000
  Tb2 Tb 0.25000 0.24681 0.20257 1.00000
  Tb3 Tb 0.25000 0.01909 0.60496 1.00000
  Tb4 Tb 0.75000 0.98091 0.39504 1.00000
  Sm1 Sm 0.75000 0.35515 0.60935 1.00000
  Sm2 Sm 0.25000 0.64485 0.39065 1.00000
  Dy1 Dy 0.25000 0.83085 0.00235 1.00000
  Dy2 Dy 0.75000 0.16915 0.99765 1.00000
  Mg1 Mg 0.75000 0.57791 0.19488 1.00000
  Mg2 Mg 0.25000 0.42209 0.80512 1.00000
Get direct link