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YTm3Mg4

Alexandria ALEX

Alex-ID: agm046661002 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
YTm3Mg4
Alex-ID
agm046661002
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
213.47
ų
Cell a
3.7464
Å
Cell b
5.3371
Å
Cell c
10.6762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm3Mg4
Y
1.00 · 12.5%
Tm
3.00 · 37.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.0731
eV/atom
Corrected total energy
-26.8411
eV
Raw total energy
-26.8411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.7585
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

YTm3Mg4

Computed at

2025-07-01 05:02:11

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: agm046661002).

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 agm046661002
data_agm046661002
_cell_length_a     3.74638
_cell_length_b     5.33709
_cell_length_c     10.67617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.46776
_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 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.25084 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.74916 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.74828 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.50000 0.50000 0.25172 1.00000
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