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Pm10ErTh4

Alexandria ALEX

Alex-ID: agm006008577 · Space group: I4/m (#87)

Basic Information

Formula
Pm10ErTh4
Alex-ID
agm006008577
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
521.91
ų
Cell a
10.7540
Å
Cell b
8.8002
Å
Cell c
8.8002
Å
α angle
68.08
°
β angle
52.34
°
γ angle
52.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm10ErTh4
Pm
10.00 · 66.7%
Er
1.00 · 6.7%
Th
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3744
eV/atom
Formation energy
0.3727
eV/atom
Corrected total energy
-76.1675
eV
Raw total energy
-76.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Er2Th Pm Th

Computed at

2023-08-08 17:19:09.850343

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: agm006008577).

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 agm006008577
data_agm006008577
_cell_length_a     10.75400
_cell_length_b     8.80019
_cell_length_c     8.80019
_cell_angle_alpha  68.07873
_cell_angle_beta   52.33749
_cell_angle_gamma  52.33750
_cell_volume       521.90533
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.54155 0.32761 0.90693 1.00000
  Pm3 Pm 0.13084 0.09307 0.32761 1.00000
  Pm4 Pm 0.55152 0.90693 0.67239 1.00000
  Pm5 Pm 0.77609 0.67239 0.09307 1.00000
  Pm6 Pm 0.45845 0.67239 0.09307 1.00000
  Pm7 Pm 0.75000 0.50000 0.50000 1.00000
  Pm8 Pm 0.22391 0.32761 0.90693 1.00000
  Pm9 Pm 0.44848 0.09307 0.32761 1.00000
  Pm10 Pm 0.86916 0.90693 0.67239 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33408 0.72456 0.60729 1.00000
  Th2 Th 0.94137 0.39271 0.72456 1.00000
  Th3 Th 0.05863 0.60729 0.27544 1.00000
  Th4 Th 0.66592 0.27544 0.39271 1.00000
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