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Er3MgTc

Alexandria ALEX

Alex-ID: agm005802638 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Er3MgTc
Alex-ID
agm005802638
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
257.48
ų
Cell a
3.3925
Å
Cell b
7.8984
Å
Cell c
9.6092
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3MgTc
Er
6.00 · 60.0%
Mg
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-0.0250
eV/atom
Corrected total energy
-51.5480
eV
Raw total energy
-51.5480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
10.1929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4939_spg51

Decomposition

Er6Mg5Tc Er3Tc ErTc2

Computed at

2023-07-04 17:28:42.082846

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: agm005802638).

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 agm005802638
data_agm005802638
_cell_length_a     3.39245
_cell_length_b     7.89843
_cell_length_c     9.60920
_cell_angle_alpha  89.99997
_cell_angle_beta   89.97652
_cell_angle_gamma  89.99991
_cell_volume       257.47880
_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 0.09089 0.89960 0.59452 1.00000
  Er2 Er 0.09037 0.32508 0.68084 1.00000
  Er3 Er 0.09091 0.32502 0.09452 1.00000
  Er4 Er 0.09110 0.66453 0.88782 1.00000
  Er5 Er 0.09038 0.89953 0.18083 1.00000
  Er6 Er 0.09109 0.56011 0.38782 1.00000
  Mg1 Mg 0.58978 0.03216 0.88733 1.00000
  Mg2 Mg 0.58976 0.19251 0.38732 1.00000
  Tc1 Tc 0.59102 0.61220 0.13786 1.00000
  Tc2 Tc 0.59101 0.61240 0.63787 1.00000
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