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Er3Tc7Mo2

Alexandria ALEX

Alex-ID: agm101258262 · Space group: R-3m (#166)

Basic Information

Formula
Er3Tc7Mo2
Alex-ID
agm101258262
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.45
ų
Cell a
9.1252
Å
Cell b
9.1252
Å
Cell c
9.1252
Å
α angle
34.50
°
β angle
34.50
°
γ angle
34.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tc7Mo2
Er
3.00 · 25.0%
Tc
7.00 · 58.3%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.0702
eV/atom
Corrected total energy
-108.7548
eV
Raw total energy
-108.7548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ErTc2 Tc Mo

Computed at

2025-05-17 02:31:39

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: agm101258262).

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 agm101258262
data_agm101258262
_cell_length_a     9.12518
_cell_length_b     9.12518
_cell_length_c     9.12518
_cell_angle_alpha  34.49773
_cell_angle_beta   34.49773
_cell_angle_gamma  34.49773
_cell_volume       217.44723
_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 0.00000 1.00000
  Er2 Er 0.85608 0.85608 0.85608 1.00000
  Er3 Er 0.14392 0.14392 0.14392 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.41131 0.41131 0.92541 1.00000
  Tc3 Tc 0.92541 0.41131 0.41131 1.00000
  Tc4 Tc 0.41131 0.92541 0.41131 1.00000
  Tc5 Tc 0.58869 0.58869 0.07459 1.00000
  Tc6 Tc 0.58869 0.07459 0.58869 1.00000
  Tc7 Tc 0.07459 0.58869 0.58869 1.00000
  Mo1 Mo 0.66278 0.66278 0.66278 1.00000
  Mo2 Mo 0.33722 0.33722 0.33722 1.00000
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