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Y4MgTc

Alexandria ALEX

Alex-ID: agm005804153 · Space group: C2/c (#15)

Basic Information

Formula
Y4MgTc
Alex-ID
agm005804153
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
342.18
ų
Cell a
6.2586
Å
Cell b
7.8350
Å
Cell c
7.8350
Å
α angle
110.69
°
β angle
100.02
°
γ angle
100.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4MgTc
Y
8.00 · 66.7%
Mg
2.00 · 16.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-76.5477
eV
Raw total energy
-76.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
12.5442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Y3Tc YMg

Computed at

2023-07-30 08:29:50.575471

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: agm005804153).

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 agm005804153
data_agm005804153
_cell_length_a     6.25857
_cell_length_b     7.83502
_cell_length_c     7.83504
_cell_angle_alpha  110.68962
_cell_angle_beta   100.01968
_cell_angle_gamma  100.01951
_cell_volume       342.18419
_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 0.88229 0.64013 0.80848 1.00000
  Y2 Y 0.04957 0.93537 0.27270 1.00000
  Y3 Y 0.61771 0.19152 0.35987 1.00000
  Y4 Y 0.45043 0.72730 0.06462 1.00000
  Y5 Y 0.54957 0.27270 0.93538 1.00000
  Y6 Y 0.38229 0.80848 0.64013 1.00000
  Y7 Y 0.95043 0.06463 0.72730 1.00000
  Y8 Y 0.11771 0.35987 0.19152 1.00000
  Mg1 Mg 0.75000 0.62219 0.37781 1.00000
  Mg2 Mg 0.25000 0.37781 0.62219 1.00000
  Tc1 Tc 0.24999 0.99876 0.00124 1.00000
  Tc2 Tc 0.75001 0.00124 0.99876 1.00000
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