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La2Er2Mg3

Alexandria ALEX

Alex-ID: agm011293748 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Er2Mg3
Alex-ID
agm011293748
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.92
ų
Cell a
14.6751
Å
Cell b
14.6751
Å
Cell c
14.6751
Å
α angle
165.14
°
β angle
165.14
°
γ angle
21.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Er2Mg3
La
2.00 · 28.6%
Er
2.00 · 28.6%
Mg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.0659
eV/atom
Corrected total energy
-24.2257
eV
Raw total energy
-24.2257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0437
eV
DOS at Fermi level
8.8013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Er2Mg LaMg

Computed at

2025-04-18 15:14:41

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: agm011293748).

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 agm011293748
data_agm011293748
_cell_length_a     14.67508
_cell_length_b     14.67508
_cell_length_c     14.67508
_cell_angle_alpha  165.13671
_cell_angle_beta   165.13671
_cell_angle_gamma  21.07967
_cell_volume       207.92156
_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
  La1 La 0.42721 0.42721 0.00000 1.00000
  La2 La 0.57279 0.57279 0.00000 1.00000
  Er1 Er 0.28908 0.28908 0.00000 1.00000
  Er2 Er 0.71092 0.71092 0.00000 1.00000
  Mg1 Mg 0.14653 0.14653 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.85347 0.85347 0.00000 1.00000
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