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Tm3Mg6Sc

Alexandria ALEX

Alex-ID: agm006083802 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tm3Mg6Sc
Alex-ID
agm006083802
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
501.26
ų
Cell a
5.1714
Å
Cell b
9.1102
Å
Cell c
11.0260
Å
α angle
105.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg6Sc
Tm
6.00 · 30.0%
Mg
12.00 · 60.0%
Sc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.0431
eV/atom
Corrected total energy
-59.4885
eV
Raw total energy
-59.4885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
18.5261
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB3C6_1125_spg11

Decomposition

Mg3Sc TmMg

Computed at

2023-09-17 11:09:58

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: agm006083802).

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 agm006083802
data_agm006083802
_cell_length_a     5.17141
_cell_length_b     9.11017
_cell_length_c     11.02603
_cell_angle_alpha  105.21385
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.25766
_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 0.25000 0.54543 0.39994 1.00000
  Tm2 Tm 0.75000 0.45457 0.60006 1.00000
  Tm3 Tm 0.25000 0.35152 0.79349 1.00000
  Tm4 Tm 0.75000 0.64848 0.20651 1.00000
  Tm5 Tm 0.25000 0.74860 0.00805 1.00000
  Tm6 Tm 0.75000 0.25140 0.99195 1.00000
  Mg1 Mg 0.25000 0.44118 0.09999 1.00000
  Mg2 Mg 0.75000 0.55882 0.90001 1.00000
  Mg3 Mg 0.25000 0.14530 0.19286 1.00000
  Mg4 Mg 0.75000 0.85470 0.80714 1.00000
  Mg5 Mg 0.25000 0.66762 0.70639 1.00000
  Mg6 Mg 0.75000 0.33238 0.29361 1.00000
  Mg7 Mg 0.25000 0.23342 0.48850 1.00000
  Mg8 Mg 0.75000 0.76658 0.51150 1.00000
  Mg9 Mg 0.25000 0.86323 0.30911 1.00000
  Mg10 Mg 0.75000 0.13677 0.69089 1.00000
  Mg11 Mg 0.25000 0.04461 0.89418 1.00000
  Mg12 Mg 0.75000 0.95539 0.10582 1.00000
  Sc1 Sc 0.25000 0.95192 0.59813 1.00000
  Sc2 Sc 0.75000 0.04808 0.40187 1.00000
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