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Pm2Th2Zr5

Alexandria ALEX

Alex-ID: agm009806089 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Th2Zr5
Alex-ID
agm009806089
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.79
ų
Cell a
7.1306
Å
Cell b
7.1306
Å
Cell c
7.7998
Å
α angle
74.71
°
β angle
74.71
°
γ angle
40.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Th2Zr5
Pm
2.00 · 22.2%
Th
2.00 · 22.2%
Zr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
0.1176
eV/atom
Corrected total energy
-66.0285
eV
Raw total energy
-66.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
12.3014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

Pm Th Zr

Computed at

2024-07-14 19:25:46.612513

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: agm009806089).

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 agm009806089
data_agm009806089
_cell_length_a     7.13062
_cell_length_b     7.13062
_cell_length_c     7.79980
_cell_angle_alpha  74.70884
_cell_angle_beta   74.70884
_cell_angle_gamma  40.22140
_cell_volume       245.78557
_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 0.43068 0.43068 0.34051 1.00000
  Pm2 Pm 0.56932 0.56932 0.65949 1.00000
  Th1 Th 0.12090 0.12090 0.32492 1.00000
  Th2 Th 0.87910 0.87910 0.67508 1.00000
  Zr1 Zr 0.33635 0.33635 0.99992 1.00000
  Zr2 Zr 0.66365 0.66365 0.00008 1.00000
  Zr3 Zr 0.21491 0.21491 0.71893 1.00000
  Zr4 Zr 0.78509 0.78509 0.28107 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
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