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Er5Tl2Ge

Alexandria ALEX

Alex-ID: agm005997576 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Er5Tl2Ge
Alex-ID
agm005997576
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
430.27
ų
Cell a
4.8768
Å
Cell b
7.0387
Å
Cell c
12.5349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Tl2Ge
Er
10.00 · 62.5%
Tl
4.00 · 25.0%
Ge
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.4265
eV/atom
Corrected total energy
-71.1526
eV
Raw total energy
-71.1526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Er5Tl3 Er5Ge3

Computed at

2023-08-25 13:04:46

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: agm005997576).

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 agm005997576
data_agm005997576
_cell_length_a     4.87677
_cell_length_b     7.03866
_cell_length_c     12.53494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.27359
_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 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.85798 0.21968 1.00000
  Er4 Er 0.00000 0.14202 0.78032 1.00000
  Er5 Er 0.00000 0.64202 0.71968 1.00000
  Er6 Er 0.00000 0.35798 0.28032 1.00000
  Er7 Er 0.50000 0.66990 0.41188 1.00000
  Er8 Er 0.50000 0.33010 0.58812 1.00000
  Er9 Er 0.50000 0.83010 0.91188 1.00000
  Er10 Er 0.50000 0.16990 0.08812 1.00000
  Tl1 Tl 0.50000 0.59785 0.16050 1.00000
  Tl2 Tl 0.50000 0.40215 0.83950 1.00000
  Tl3 Tl 0.50000 0.90215 0.66050 1.00000
  Tl4 Tl 0.50000 0.09785 0.33950 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
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