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PmEr2TmSc4

Alexandria ALEX

Alex-ID: agm004863374 · Space group: Imma (#74)

Basic Information

Formula
PmEr2TmSc4
Alex-ID
agm004863374
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
462.34
ų
Cell a
9.0627
Å
Cell b
9.0627
Å
Cell c
11.2439
Å
α angle
128.34
°
β angle
128.34
°
γ angle
88.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2TmSc4
Pm
2.00 · 12.5%
Er
4.00 · 25.0%
Tm
2.00 · 12.5%
Sc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4462
eV/atom
Formation energy
0.4424
eV/atom
Corrected total energy
-80.2700
eV
Raw total energy
-80.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
33.8229
Total magnetisation
7.3038
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

PmEr2 ErTm5 Sc PmTm2

Computed at

2023-01-29 02:05:40.550173

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: agm004863374).

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 agm004863374
data_agm004863374
_cell_length_a     9.06272
_cell_length_b     9.06272
_cell_length_c     11.24387
_cell_angle_alpha  128.34147
_cell_angle_beta   128.34156
_cell_angle_gamma  88.43208
_cell_volume       462.34423
_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 0.50000 0.00001 1.00000
  Pm2 Pm 1.00000 0.50000 0.49999 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.99999 0.00000 1.00000 1.00000
  Sc1 Sc 0.25007 0.75161 0.00084 1.00000
  Sc2 Sc 0.74838 0.24993 0.49916 1.00000
  Sc3 Sc 0.25161 0.75006 0.50083 1.00000
  Sc4 Sc 0.74994 0.24839 0.99917 1.00000
  Sc5 Sc 0.74811 0.75004 0.99843 1.00000
  Sc6 Sc 0.74995 0.75189 0.50157 1.00000
  Sc7 Sc 0.25004 0.24811 0.49843 1.00000
  Sc8 Sc 0.25189 0.24996 0.00157 1.00000
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