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La4Pm2ErMg

Alexandria ALEX

Alex-ID: agm004863985 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Pm2ErMg
Alex-ID
agm004863985
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.53
ų
Cell a
5.1555
Å
Cell b
5.1549
Å
Cell c
11.4124
Å
α angle
63.12
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm2ErMg
La
4.00 · 50.0%
Pm
2.00 · 25.0%
Er
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-35.3642
eV
Raw total energy
-35.3642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

LaEr2 La7Er LaPm La5PmMg6

Computed at

2023-01-26 07:36:33.151484

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: agm004863985).

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 agm004863985
data_agm004863985
_cell_length_a     5.15554
_cell_length_b     5.15493
_cell_length_c     11.41243
_cell_angle_alpha  63.12119
_cell_angle_beta   90.00243
_cell_angle_gamma  90.00727
_cell_volume       270.53420
_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 0.00000 0.74731 0.75302 1.00000
  La2 La 1.00000 0.25271 0.24700 1.00000
  La3 La 0.50000 0.75221 0.24750 1.00000
  La4 La 0.50000 0.24775 0.75250 1.00000
  Pm1 Pm 0.00000 0.99996 0.00001 1.00000
  Pm2 Pm 0.50000 0.00012 0.49997 1.00000
  Er1 Er 0.00000 0.50011 0.50001 1.00000
  Mg1 Mg 0.50000 0.49983 0.99998 1.00000
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