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Tb2YTmMg

Alexandria ALEX

Alex-ID: agm005014500 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb2YTmMg
Alex-ID
agm005014500
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
298.05
ų
Cell a
5.5385
Å
Cell b
6.1167
Å
Cell c
9.3699
Å
α angle
69.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YTmMg
Tb
4.00 · 40.0%
Y
2.00 · 20.0%
Tm
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-43.4450
eV
Raw total energy
-43.4450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
13.0503
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Tb5Tm4 TbTm5 TbYMg

Computed at

2022-08-04 12:14:17.794967

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: agm005014500).

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 agm005014500
data_agm005014500
_cell_length_a     5.53849
_cell_length_b     6.11670
_cell_length_c     9.36992
_cell_angle_alpha  69.87815
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.05273
_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 0.74593 0.80190 1.00000
  Tb2 Tb 0.25000 0.25407 0.19810 1.00000
  Tb3 Tb 0.25000 0.01980 0.60302 1.00000
  Tb4 Tb 0.75000 0.98020 0.39698 1.00000
  Y1 Y 0.75000 0.35316 0.60967 1.00000
  Y2 Y 0.25000 0.64684 0.39033 1.00000
  Tm1 Tm 0.25000 0.83601 0.00076 1.00000
  Tm2 Tm 0.75000 0.16399 0.99924 1.00000
  Mg1 Mg 0.75000 0.57796 0.19853 1.00000
  Mg2 Mg 0.25000 0.42204 0.80147 1.00000
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