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Pm4ErTm2Sc

Alexandria ALEX

Alex-ID: agm004863372 · Space group: P2/m (#10)

Basic Information

Formula
Pm4ErTm2Sc
Alex-ID
agm004863372
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
250.42
ų
Cell a
3.5610
Å
Cell b
6.1470
Å
Cell c
11.6276
Å
α angle
79.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ErTm2Sc
Pm
4.00 · 50.0%
Er
1.00 · 12.5%
Tm
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-38.5770
eV
Raw total energy
-38.5770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
9.9612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

PmEr2 Pm Sc PmTm2

Computed at

2022-07-20 05:46:19.662338

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: agm004863372).

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 agm004863372
data_agm004863372
_cell_length_a     3.56102
_cell_length_b     6.14699
_cell_length_c     11.62758
_cell_angle_alpha  79.70260
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99980
_cell_volume       250.42319
_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 0.75029 0.74774 1.00000
  Pm2 Pm 1.00000 0.24971 0.25226 1.00000
  Pm3 Pm 0.50000 0.74607 0.25568 1.00000
  Pm4 Pm 0.50000 0.25393 0.74431 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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