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Er4ZnTc

Alexandria ALEX

Alex-ID: agm005807985 · Space group: C2/c (#15)

Basic Information

Formula
Er4ZnTc
Alex-ID
agm005807985
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
307.44
ų
Cell a
6.2194
Å
Cell b
7.4493
Å
Cell c
7.4493
Å
α angle
112.52
°
β angle
98.45
°
γ angle
98.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4ZnTc
Er
8.00 · 66.7%
Zn
2.00 · 16.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.1916
eV/atom
Corrected total energy
-62.0903
eV
Raw total energy
-62.0903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
9.2413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Er3Tc ErZn

Computed at

2023-07-31 17:18:25.036498

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: agm005807985).

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 agm005807985
data_agm005807985
_cell_length_a     6.21940
_cell_length_b     7.44926
_cell_length_c     7.44929
_cell_angle_alpha  112.52492
_cell_angle_beta   98.44807
_cell_angle_gamma  98.44801
_cell_volume       307.44065
_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 0.90998 0.63104 0.79041 1.00000
  Er2 Er 0.03937 0.93161 0.27791 1.00000
  Er3 Er 0.59002 0.20959 0.36895 1.00000
  Er4 Er 0.46063 0.72209 0.06839 1.00000
  Er5 Er 0.53937 0.27791 0.93161 1.00000
  Er6 Er 0.40998 0.79041 0.63105 1.00000
  Er7 Er 0.96063 0.06839 0.72209 1.00000
  Er8 Er 0.09002 0.36896 0.20959 1.00000
  Zn1 Zn 0.75000 0.62758 0.37242 1.00000
  Zn2 Zn 0.25000 0.37242 0.62758 1.00000
  Tc1 Tc 0.24999 0.99826 0.00174 1.00000
  Tc2 Tc 0.75001 0.00174 0.99826 1.00000
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