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TbSmY2Mg

Alexandria ALEX

Alex-ID: agm005014498 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TbSmY2Mg
Alex-ID
agm005014498
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
309.28
ų
Cell a
5.6143
Å
Cell b
6.1784
Å
Cell c
9.4376
Å
α angle
70.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmY2Mg
Tb
2.00 · 20.0%
Sm
2.00 · 20.0%
Y
4.00 · 40.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-47.5872
eV
Raw total energy
-47.5872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
16.0279
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

TbSm4Y Tb2Sm TbYMg Y2Mg

Computed at

2022-07-04 15:25:54.423374

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: agm005014498).

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 agm005014498
data_agm005014498
_cell_length_a     5.61428
_cell_length_b     6.17841
_cell_length_c     9.43758
_cell_angle_alpha  70.86758
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.28175
_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 0.25000 0.83611 0.00537 1.00000
  Tb2 Tb 0.75000 0.16389 0.99463 1.00000
  Sm1 Sm 0.75000 0.35479 0.60809 1.00000
  Sm2 Sm 0.25000 0.64521 0.39191 1.00000
  Y1 Y 0.75000 0.74824 0.80158 1.00000
  Y2 Y 0.25000 0.25176 0.19842 1.00000
  Y3 Y 0.25000 0.02134 0.60610 1.00000
  Y4 Y 0.75000 0.97866 0.39390 1.00000
  Mg1 Mg 0.75000 0.57356 0.19681 1.00000
  Mg2 Mg 0.25000 0.42644 0.80319 1.00000
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