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Er2Tm7Mg2

Alexandria ALEX

Alex-ID: agm005570943 · Space group: C2/m (#12)

Basic Information

Formula
Er2Tm7Mg2
Alex-ID
agm005570943
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.76
ų
Cell a
8.1791
Å
Cell b
5.4957
Å
Cell c
8.6321
Å
α angle
71.45
°
β angle
66.16
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm7Mg2
Er
2.00 · 18.2%
Tm
7.00 · 63.6%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
0.0941
eV/atom
Corrected total energy
-42.5802
eV
Raw total energy
-42.5802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_886_spg12

Decomposition

ErTmMg Tm2Mg ErTm5

Computed at

2023-06-04 19:10:39.225704

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: agm005570943).

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 agm005570943
data_agm005570943
_cell_length_a     8.17913
_cell_length_b     5.49572
_cell_length_c     8.63210
_cell_angle_alpha  71.44605
_cell_angle_beta   66.15885
_cell_angle_gamma  70.40645
_cell_volume       326.75709
_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
  Er1 Er 0.66983 0.80075 0.72922 1.00000
  Er2 Er 0.33017 0.19925 0.27078 1.00000
  Tm1 Tm 0.11877 0.68497 0.51125 1.00000
  Tm2 Tm 0.27490 0.83020 0.06454 1.00000
  Tm3 Tm 0.18667 0.05174 0.70992 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Tm5 Tm 0.81333 0.94826 0.29008 1.00000
  Tm6 Tm 0.88123 0.31503 0.48875 1.00000
  Tm7 Tm 0.72510 0.16980 0.93546 1.00000
  Mg1 Mg 0.42663 0.41980 0.73387 1.00000
  Mg2 Mg 0.57337 0.58020 0.26613 1.00000
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