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ErZnTc

Alexandria ALEX

Alex-ID: agm005697133 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ErZnTc
Alex-ID
agm005697133
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
109.53
ų
Cell a
5.2291
Å
Cell b
5.4176
Å
Cell c
5.4176
Å
α angle
59.05
°
β angle
61.14
°
γ angle
61.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZnTc
Er
2.00 · 33.3%
Zn
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.2848
eV/atom
Corrected total energy
-34.1232
eV
Raw total energy
-34.1232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.7288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Er2ZnTc3 ErZn2

Computed at

2023-06-18 14:59:28.951519

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: agm005697133).

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 agm005697133
data_agm005697133
_cell_length_a     5.22911
_cell_length_b     5.41760
_cell_length_c     5.41760
_cell_angle_alpha  59.05403
_cell_angle_beta   61.14436
_cell_angle_gamma  61.14437
_cell_volume       109.52760
_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 0.88167 0.36833 0.36833 1.00000
  Er2 Er 0.11833 0.63167 0.63167 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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