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Pm2SmTmMg

Alexandria ALEX

Alex-ID: agm005014587 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm2SmTmMg
Alex-ID
agm005014587
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
314.36
ų
Cell a
5.5692
Å
Cell b
6.6715
Å
Cell c
9.6785
Å
α angle
60.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmTmMg
Pm
4.00 · 40.0%
Sm
2.00 · 20.0%
Tm
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
0.0125
eV/atom
Corrected total energy
-40.4572
eV
Raw total energy
-40.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
14.0862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

PmTm2 PmMg Pm2Sm3Tm

Computed at

2022-07-04 14:22:12.744139

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: agm005014587).

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 agm005014587
data_agm005014587
_cell_length_a     5.56925
_cell_length_b     6.67146
_cell_length_c     9.67847
_cell_angle_alpha  60.94978
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.36388
_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 0.68640 0.85520 1.00000
  Pm2 Pm 0.25000 0.31360 0.14480 1.00000
  Pm3 Pm 0.25000 0.04897 0.57185 1.00000
  Pm4 Pm 0.75000 0.95103 0.42815 1.00000
  Sm1 Sm 0.75000 0.31075 0.64632 1.00000
  Sm2 Sm 0.25000 0.68925 0.35368 1.00000
  Tm1 Tm 0.25000 0.93230 0.94437 1.00000
  Tm2 Tm 0.75000 0.06770 0.05563 1.00000
  Mg1 Mg 0.75000 0.51588 0.24512 1.00000
  Mg2 Mg 0.25000 0.48412 0.75488 1.00000
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