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Tm2Mg4Sc

Alexandria ALEX

Alex-ID: agm005963765 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2Mg4Sc
Alex-ID
agm005963765
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.28
ų
Cell a
3.3107
Å
Cell b
3.3155
Å
Cell c
16.3261
Å
α angle
90.00
°
β angle
95.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mg4Sc
Tm
2.00 · 28.6%
Mg
4.00 · 57.1%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
0.0484
eV/atom
Corrected total energy
-21.3140
eV
Raw total energy
-21.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.6796
Total magnetisation
0.0490
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

Mg3Sc MgSc TmMg

Computed at

2023-10-13 19:35:35

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: agm005963765).

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 agm005963765
data_agm005963765
_cell_length_a     3.31066
_cell_length_b     3.31550
_cell_length_c     16.32608
_cell_angle_alpha  90.00000
_cell_angle_beta   95.81932
_cell_angle_gamma  90.00000
_cell_volume       178.27960
_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
  Tm1 Tm 0.79550 0.50000 0.59099 1.00000
  Tm2 Tm 0.20450 0.50000 0.40901 1.00000
  Mg1 Mg 0.93332 0.50000 0.86664 1.00000
  Mg2 Mg 0.63126 0.00000 0.26253 1.00000
  Mg3 Mg 0.06668 0.50000 0.13336 1.00000
  Mg4 Mg 0.36874 0.00000 0.73747 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
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