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Pm3ErTm4

Alexandria ALEX

Alex-ID: agm048655435 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Pm3ErTm4
Alex-ID
agm048655435
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
505.23
ų
Cell a
6.1632
Å
Cell b
7.1400
Å
Cell c
11.4812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ErTm4
Pm
6.00 · 37.5%
Er
2.00 · 12.5%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-73.3335
eV
Raw total energy
-73.3335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
20.7060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_476_spg59

Decomposition

PmEr2 Pm PmTm2

Computed at

2025-03-23 06:34:39

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: agm048655435).

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 agm048655435
data_agm048655435
_cell_length_a     6.16318
_cell_length_b     7.13998
_cell_length_c     11.48116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.22799
_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 0.66671 0.31080 0.50000 1.00000
  Pm2 Pm 0.99678 0.81047 0.25170 1.00000
  Pm3 Pm 0.00322 0.31047 0.24830 1.00000
  Pm4 Pm 0.33329 0.81080 0.00000 1.00000
  Pm5 Pm 0.00322 0.31047 0.75170 1.00000
  Pm6 Pm 0.99678 0.81047 0.74830 1.00000
  Er1 Er 0.16679 0.05895 0.50000 1.00000
  Er2 Er 0.83321 0.55895 0.00000 1.00000
  Tm1 Tm 0.66623 0.81048 0.50000 1.00000
  Tm2 Tm 0.16670 0.56198 0.50000 1.00000
  Tm3 Tm 0.49998 0.06075 0.24992 1.00000
  Tm4 Tm 0.50002 0.56075 0.25008 1.00000
  Tm5 Tm 0.83330 0.06198 0.00000 1.00000
  Tm6 Tm 0.33377 0.31048 0.00000 1.00000
  Tm7 Tm 0.50002 0.56075 0.74992 1.00000
  Tm8 Tm 0.49998 0.06075 0.75008 1.00000
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