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La5Pm2SmEr

Alexandria ALEX

Alex-ID: agm005147496 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La5Pm2SmEr
Alex-ID
agm005147496
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
643.19
ų
Cell a
9.0462
Å
Cell b
9.0462
Å
Cell c
10.1337
Å
α angle
116.51
°
β angle
116.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm2SmEr
La
10.00 · 55.6%
Pm
4.00 · 22.2%
Sm
2.00 · 11.1%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2818
eV/atom
Formation energy
0.2743
eV/atom
Corrected total energy
-81.9124
eV
Raw total energy
-81.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.1198
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La5Sm LaEr2 LaSm LaPm

Computed at

2023-01-08 03:05:03.768892

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: agm005147496).

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 agm005147496
data_agm005147496
_cell_length_a     9.04621
_cell_length_b     9.04621
_cell_length_c     10.13368
_cell_angle_alpha  116.50935
_cell_angle_beta   116.50935
_cell_angle_gamma  90.00000
_cell_volume       643.18861
_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 0.92997 0.42997 0.28236 1.00000
  La2 La 0.64760 0.14760 0.71764 1.00000
  La3 La 0.07003 0.57003 0.71764 1.00000
  La4 La 0.14760 0.07003 0.71764 1.00000
  La5 La 0.57003 0.64760 0.71764 1.00000
  La6 La 0.85240 0.92997 0.28236 1.00000
  La7 La 0.42997 0.35240 0.28236 1.00000
  La8 La 0.35240 0.85240 0.28236 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.11524 0.38476 0.00000 1.00000
  Pm2 Pm 0.61524 0.11524 0.00000 1.00000
  Pm3 Pm 0.38476 0.88476 1.00000 1.00000
  Pm4 Pm 0.88476 0.61524 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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