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Y7(TmMg)2

Alexandria ALEX

Alex-ID: agm005569780 · Space group: Immm (#71)

Basic Information

Formula
Y7(TmMg)2
Alex-ID
agm005569780
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
344.36
ų
Cell a
3.7140
Å
Cell b
11.4613
Å
Cell c
11.4614
Å
α angle
58.12
°
β angle
119.08
°
γ angle
119.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7(TmMg)2
Y
7.00 · 63.6%
Tm
2.00 · 18.2%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
0.0627
eV/atom
Corrected total energy
-56.6841
eV
Raw total energy
-56.6841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4644
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B2C7_263_spg44

Decomposition

Y5Tm YTm2 Y2Mg

Computed at

2023-06-04 20:35:23.618726

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: agm005569780).

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 agm005569780
data_agm005569780
_cell_length_a     3.71401
_cell_length_b     11.46127
_cell_length_c     11.46143
_cell_angle_alpha  58.12356
_cell_angle_beta   119.07827
_cell_angle_gamma  119.07737
_cell_volume       344.36156
_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 0.50963 0.06678 0.60635 1.00000
  Y2 Y 0.49032 0.39367 0.93319 1.00000
  Y3 Y 0.49037 0.93322 0.39365 1.00000
  Y4 Y 0.50968 0.60633 0.06681 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.03370 0.67775 0.67774 1.00000
  Y7 Y 0.96630 0.32225 0.32226 1.00000
  Tm1 Tm 0.50006 0.69507 0.30493 1.00000
  Tm2 Tm 0.49994 0.30493 0.69507 1.00000
  Mg1 Mg 0.01080 0.83688 0.83693 1.00000
  Mg2 Mg 0.98920 0.16312 0.16307 1.00000
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