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Y4TmMg5

Alexandria ALEX

Alex-ID: agm014752056 · Space group: C2/m (#12)

Basic Information

Formula
Y4TmMg5
Alex-ID
agm014752056
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.01
ų
Cell a
8.4527
Å
Cell b
8.4527
Å
Cell c
6.5592
Å
α angle
75.38
°
β angle
104.62
°
γ angle
142.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TmMg5
Y
4.00 · 40.0%
Tm
1.00 · 10.0%
Mg
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.0996
eV/atom
Corrected total energy
-39.2925
eV
Raw total energy
-39.2925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

Y3TmMg4 YMg

Computed at

2025-01-21 04:02:49

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: agm014752056).

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 agm014752056
data_agm014752056
_cell_length_a     8.45274
_cell_length_b     8.45274
_cell_length_c     6.55917
_cell_angle_alpha  75.38177
_cell_angle_beta   104.61823
_cell_angle_gamma  142.81623
_cell_volume       273.01104
_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
  Y1 Y 0.40049 0.59951 0.60430 1.00000
  Y2 Y 0.80102 0.19898 0.19860 1.00000
  Y3 Y 0.19898 0.80102 0.80140 1.00000
  Y4 Y 0.59951 0.40049 0.39570 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.79990 0.20010 0.69965 1.00000
  Mg2 Mg 0.20010 0.79990 0.30035 1.00000
  Mg3 Mg 0.59949 0.40051 0.89935 1.00000
  Mg4 Mg 0.00000 0.00000 0.50000 1.00000
  Mg5 Mg 0.40051 0.59949 0.10065 1.00000
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