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PmSmEr2Tm5

Alexandria ALEX

Alex-ID: agm005148103 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
PmSmEr2Tm5
Alex-ID
agm005148103
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
570.73
ų
Cell a
8.8568
Å
Cell b
8.8568
Å
Cell c
9.5999
Å
α angle
117.47
°
β angle
117.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmEr2Tm5
Pm
2.00 · 11.1%
Sm
2.00 · 11.1%
Er
4.00 · 22.2%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3090
eV/atom
Formation energy
0.2916
eV/atom
Corrected total energy
-76.6651
eV
Raw total energy
-76.6651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

PmEr2 ErTm5 Pm2Sm3Tm ErTm2

Computed at

2023-01-17 20:40:42.126344

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: agm005148103).

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 agm005148103
data_agm005148103
_cell_length_a     8.85679
_cell_length_b     8.85679
_cell_length_c     9.59994
_cell_angle_alpha  117.47065
_cell_angle_beta   117.47065
_cell_angle_gamma  90.00000
_cell_volume       570.73439
_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 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.11305 0.38695 0.00000 1.00000
  Er2 Er 0.61305 0.11305 1.00000 1.00000
  Er3 Er 0.38695 0.88695 0.00000 1.00000
  Er4 Er 0.88695 0.61305 0.00000 1.00000
  Tm1 Tm 0.92756 0.42756 0.26231 1.00000
  Tm2 Tm 0.66525 0.16525 0.73769 1.00000
  Tm3 Tm 0.07244 0.57244 0.73769 1.00000
  Tm4 Tm 0.16525 0.07244 0.73769 1.00000
  Tm5 Tm 0.57244 0.66525 0.73769 1.00000
  Tm6 Tm 0.83475 0.92756 0.26231 1.00000
  Tm7 Tm 0.42756 0.33475 0.26231 1.00000
  Tm8 Tm 0.33475 0.83475 0.26231 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
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