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La2PmErSc

Alexandria ALEX

Alex-ID: agm005000040 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La2PmErSc
Alex-ID
agm005000040
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
347.53
ų
Cell a
7.2985
Å
Cell b
8.2611
Å
Cell c
7.0911
Å
α angle
125.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmErSc
La
4.00 · 40.0%
Pm
2.00 · 20.0%
Er
2.00 · 20.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3658
eV/atom
Formation energy
0.3594
eV/atom
Corrected total energy
-47.4053
eV
Raw total energy
-47.4053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.5174
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

ABCD2_1750_spg63

Decomposition

La7Er LaPm Sc LaEr2

Computed at

2022-08-04 14:11:45.701657

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: agm005000040).

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 agm005000040
data_agm005000040
_cell_length_a     7.29850
_cell_length_b     8.26114
_cell_length_c     7.09111
_cell_angle_alpha  125.62654
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.52632
_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 0.50000 0.30105 1.00000 1.00000
  La2 La 0.00000 0.69895 0.00000 1.00000
  La3 La 0.50000 0.69895 0.00000 1.00000
  La4 La 0.00000 0.30105 1.00000 1.00000
  Pm1 Pm 0.25000 0.73096 0.46192 1.00000
  Pm2 Pm 0.75000 0.26904 0.53808 1.00000
  Er1 Er 0.75000 0.74526 0.49052 1.00000
  Er2 Er 0.25000 0.25474 0.50948 1.00000
  Sc1 Sc 0.25000 0.98957 0.97915 1.00000
  Sc2 Sc 0.75000 0.01043 0.02085 1.00000
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