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HEAS Data Platform · Materials Science Database

TbEr5Tm2Mg

Alexandria ALEX

Alex-ID: agm005163585 · Space group: Cmcm (#63)

Basic Information

Formula
TbEr5Tm2Mg
Alex-ID
agm005163585
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
550.42
ų
Cell a
5.3580
Å
Cell b
10.2525
Å
Cell c
10.3804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr5Tm2Mg
Tb
2.00 · 11.1%
Er
10.00 · 55.6%
Tm
4.00 · 22.2%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
0.1118
eV/atom
Corrected total energy
-73.9561
eV
Raw total energy
-73.9561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
25.3133
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Er2Tm TbErMg

Computed at

2023-01-16 08:26:35.753519

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: agm005163585).

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 agm005163585
data_agm005163585
_cell_length_a     5.35801
_cell_length_b     10.25252
_cell_length_c     10.38043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.14733
_cell_volume       550.41780
_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
  Tb1 Tb 0.79477 0.58955 0.50835 1.00000
  Tb2 Tb 0.20523 0.41045 0.00835 1.00000
  Er1 Er 0.38280 0.76560 0.00827 1.00000
  Er2 Er 0.70997 0.41995 0.80642 1.00000
  Er3 Er 0.49981 0.99962 0.75807 1.00000
  Er4 Er 0.29035 0.58069 0.71022 1.00000
  Er5 Er 0.98659 0.97318 0.50825 1.00000
  Er6 Er 0.61720 0.23440 0.50827 1.00000
  Er7 Er 0.29003 0.58005 0.30642 1.00000
  Er8 Er 0.50019 0.00038 0.25807 1.00000
  Er9 Er 0.70965 0.41931 0.21022 1.00000
  Er10 Er 0.01341 0.02682 0.00825 1.00000
  Tm1 Tm 0.88559 0.77118 0.79515 1.00000
  Tm2 Tm 0.11445 0.22891 0.72147 1.00000
  Tm3 Tm 0.11441 0.22882 0.29515 1.00000
  Tm4 Tm 0.88555 0.77109 0.22147 1.00000
  Mg1 Mg 0.59463 0.18926 0.00776 1.00000
  Mg2 Mg 0.40537 0.81074 0.50776 1.00000
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