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Er8Tc2Pt

Alexandria ALEX

Alex-ID: agm006012985 · Space group: Cm (#8)

Basic Information

Formula
Er8Tc2Pt
Alex-ID
agm006012985
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
287.90
ų
Cell a
5.7930
Å
Cell b
7.5780
Å
Cell c
7.5780
Å
α angle
112.95
°
β angle
100.88
°
γ angle
100.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Tc2Pt
Er
8.00 · 72.7%
Tc
2.00 · 18.2%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.2596
eV/atom
Corrected total energy
-66.1779
eV
Raw total energy
-66.1779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
9.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Er3Tc Er2Pt

Computed at

2023-10-01 09:37:37

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: agm006012985).

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 agm006012985
data_agm006012985
_cell_length_a     5.79303
_cell_length_b     7.57803
_cell_length_c     7.57803
_cell_angle_alpha  112.94561
_cell_angle_beta   100.88282
_cell_angle_gamma  100.88282
_cell_volume       287.89736
_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 0.58570 0.34678 0.08283 1.00000
  Er2 Er 0.58570 0.08283 0.34678 1.00000
  Er3 Er 0.18255 0.36563 0.36563 1.00000
  Er4 Er 0.99045 0.22011 0.79175 1.00000
  Er5 Er 0.99045 0.79175 0.22011 1.00000
  Er6 Er 0.79136 0.63201 0.63201 1.00000
  Er7 Er 0.38998 0.92764 0.66751 1.00000
  Er8 Er 0.38998 0.66751 0.92764 1.00000
  Tc1 Tc 0.47945 0.69277 0.31165 1.00000
  Tc2 Tc 0.47945 0.31165 0.69277 1.00000
  Pt1 Pt 0.13459 0.99526 0.99526 1.00000
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