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Er6Mg5Sb

Alexandria ALEX

Alex-ID: agm006138261 · Space group: Cmmm (#65)

Basic Information

Formula
Er6Mg5Sb
Alex-ID
agm006138261
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
314.76
ų
Cell a
5.3401
Å
Cell b
7.3448
Å
Cell c
8.4576
Å
α angle
90.00
°
β angle
71.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Mg5Sb
Sb
1.00 · 8.3%
Mg
5.00 · 41.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.2177
eV/atom
Corrected total energy
-42.0851
eV
Raw total energy
-42.0851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

ErMg3 Er5Sb3 ErMg

Computed at

2023-08-31 15:29:13.542039

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: agm006138261).

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 agm006138261
data_agm006138261
_cell_length_a     5.34012
_cell_length_b     7.34482
_cell_length_c     8.45763
_cell_angle_alpha  89.99998
_cell_angle_beta   71.59702
_cell_angle_gamma  89.99993
_cell_volume       314.76277
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66514 0.50000 0.66973 1.00000
  Mg2 Mg 0.32507 0.00000 0.34986 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67493 1.00000 0.65014 1.00000
  Mg5 Mg 0.33486 0.50000 0.33027 1.00000
  Er1 Er 0.83419 0.74689 0.33162 1.00000
  Er2 Er 0.83419 0.25311 0.33162 1.00000
  Er3 Er 0.50000 0.24738 0.00000 1.00000
  Er4 Er 0.50000 0.75262 1.00000 1.00000
  Er5 Er 0.16581 0.74689 0.66838 1.00000
  Er6 Er 0.16581 0.25311 0.66838 1.00000
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