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Pm2TmZn3

Alexandria ALEX

Alex-ID: agm016507903 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2TmZn3
Alex-ID
agm016507903
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
282.70
ų
Cell a
8.1177
Å
Cell b
8.1177
Å
Cell c
7.1451
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TmZn3
Pm
4.00 · 33.3%
Tm
2.00 · 16.7%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.3196
eV/atom
Corrected total energy
-39.4500
eV
Raw total energy
-39.4500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
14.2249
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

TmZn PmZn

Computed at

2025-01-03 21:58:56

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: agm016507903).

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 agm016507903
data_agm016507903
_cell_length_a     8.11773
_cell_length_b     8.11773
_cell_length_c     7.14515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10084
_cell_volume       282.70121
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.83541 0.16459 0.50000 1.00000
  Pm4 Pm 0.16459 0.83541 0.50000 1.00000
  Tm1 Tm 0.83206 0.16794 0.00000 1.00000
  Tm2 Tm 0.16794 0.83206 0.00000 1.00000
  Zn1 Zn 0.32953 0.67047 0.76336 1.00000
  Zn2 Zn 0.00000 0.00000 0.23922 1.00000
  Zn3 Zn 0.67047 0.32953 0.23664 1.00000
  Zn4 Zn 0.32953 0.67047 0.23664 1.00000
  Zn5 Zn 0.67047 0.32953 0.76336 1.00000
  Zn6 Zn 0.00000 0.00000 0.76078 1.00000
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