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Er3Sc7Tc4

Alexandria ALEX

Alex-ID: agm005703970 · Space group: C2/m (#12)

Basic Information

Formula
Er3Sc7Tc4
Alex-ID
agm005703970
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.53
ų
Cell a
3.6008
Å
Cell b
9.1470
Å
Cell c
10.1594
Å
α angle
70.80
°
β angle
79.79
°
γ angle
78.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Sc7Tc4
Er
3.00 · 21.4%
Sc
7.00 · 50.0%
Tc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.0951
eV/atom
Corrected total energy
-100.8043
eV
Raw total energy
-100.8043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
10.3989
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

Er3Tc Sc3Tc ScTc2

Computed at

2023-06-29 17:44:21.908294

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: agm005703970).

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 agm005703970
data_agm005703970
_cell_length_a     3.60077
_cell_length_b     9.14701
_cell_length_c     10.15938
_cell_angle_alpha  70.80178
_cell_angle_beta   79.79247
_cell_angle_gamma  78.64848
_cell_volume       307.52685
_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 0.30078 0.20113 0.19731 1.00000
  Er2 Er 0.69922 0.79887 0.80269 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.32137 0.84531 0.51195 1.00000
  Sc2 Sc 0.49517 0.25254 0.75711 1.00000
  Sc3 Sc 0.83598 0.41453 0.91351 1.00000
  Sc4 Sc 0.67863 0.15469 0.48805 1.00000
  Sc5 Sc 0.16402 0.58547 0.08649 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.50483 0.74746 0.24289 1.00000
  Tc1 Tc 0.64451 0.43075 0.28022 1.00000
  Tc2 Tc 0.35549 0.56925 0.71978 1.00000
  Tc3 Tc 0.88072 0.94627 0.29228 1.00000
  Tc4 Tc 0.11928 0.05373 0.70772 1.00000
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