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Pm2SmHoMg

Alexandria ALEX

Alex-ID: agm005014592 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm2SmHoMg
Alex-ID
agm005014592
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
314.90
ų
Cell a
5.6601
Å
Cell b
6.1873
Å
Cell c
9.5206
Å
α angle
70.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmHoMg
Pm
4.00 · 40.0%
Sm
2.00 · 20.0%
Ho
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-40.6087
eV
Raw total energy
-40.6087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
13.3625
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

PmSm2 Pm3SmHo4 PmSmMg2 Pm

Computed at

2022-07-04 14:25:27.599210

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: agm005014592).

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 agm005014592
data_agm005014592
_cell_length_a     5.66011
_cell_length_b     6.18730
_cell_length_c     9.52061
_cell_angle_alpha  70.81549
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.90302
_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 0.75000 0.74889 0.79875 1.00000
  Pm2 Pm 0.25000 0.25111 0.20125 1.00000
  Pm3 Pm 0.25000 0.01619 0.60818 1.00000
  Pm4 Pm 0.75000 0.98381 0.39182 1.00000
  Sm1 Sm 0.75000 0.35722 0.60904 1.00000
  Sm2 Sm 0.25000 0.64278 0.39096 1.00000
  Ho1 Ho 0.25000 0.83174 0.00375 1.00000
  Ho2 Ho 0.75000 0.16826 0.99625 1.00000
  Mg1 Mg 0.75000 0.58369 0.19237 1.00000
  Mg2 Mg 0.25000 0.41631 0.80763 1.00000
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