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PmNd(ErSb2)2

Alexandria ALEX

Alex-ID: agm004843232 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PmNd(ErSb2)2
Alex-ID
agm004843232
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
246.19
ų
Cell a
4.4357
Å
Cell b
7.6683
Å
Cell c
7.6783
Å
α angle
70.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd(ErSb2)2
Pm
1.00 · 12.5%
Nd
1.00 · 12.5%
Er
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.1367
eV/atom
Corrected total energy
-44.2319
eV
Raw total energy
-44.2319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
1.1024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm3NdSb4 PmNd3Sb4 ErSb

Computed at

2023-01-28 20:24:05.210126

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: agm004843232).

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 agm004843232
data_agm004843232
_cell_length_a     4.43566
_cell_length_b     7.66825
_cell_length_c     7.67830
_cell_angle_alpha  70.50163
_cell_angle_beta   89.99989
_cell_angle_gamma  89.99988
_cell_volume       246.19013
_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
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.76071 0.74560 1.00000
  Sb2 Sb 1.00000 0.23930 0.25440 1.00000
  Sb3 Sb 0.50000 0.75993 0.24751 1.00000
  Sb4 Sb 0.50000 0.24008 0.75249 1.00000
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