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PmEr4Tm7

Alexandria ALEX

Alex-ID: agm061457764 · Space group: P-1 (#2)

Basic Information

Formula
PmEr4Tm7
Alex-ID
agm061457764
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
366.42
ų
Cell a
6.1152
Å
Cell b
7.0771
Å
Cell c
8.7102
Å
α angle
89.99
°
β angle
103.58
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr4Tm7
Pm
1.00 · 8.3%
Er
4.00 · 33.3%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-54.2957
eV
Raw total energy
-54.2957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
17.3597
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_537_spg2

Decomposition

ErTm2 ErTm5 PmEr2

Computed at

2025-01-06 20:25:40

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: agm061457764).

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 agm061457764
data_agm061457764
_cell_length_a     6.11517
_cell_length_b     7.07714
_cell_length_c     8.71017
_cell_angle_alpha  89.99313
_cell_angle_beta   103.57980
_cell_angle_gamma  90.00823
_cell_volume       366.41973
_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 0.00000 0.00000 1.00000
  Er1 Er 0.72148 0.74912 0.66452 1.00000
  Er2 Er 0.27852 0.25088 0.33548 1.00000
  Er3 Er 0.77845 0.50014 0.33448 1.00000
  Er4 Er 0.22155 0.49986 0.66552 1.00000
  Tm1 Tm 0.49985 0.74968 0.00007 1.00000
  Tm2 Tm 0.50015 0.25032 0.99993 1.00000
  Tm3 Tm 0.27829 0.74913 0.33528 1.00000
  Tm4 Tm 0.72171 0.25087 0.66472 1.00000
  Tm5 Tm 0.77742 0.00012 0.33451 1.00000
  Tm6 Tm 0.00000 0.50000 0.00000 1.00000
  Tm7 Tm 0.22258 0.99988 0.66549 1.00000
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