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HEAS Data Platform · Materials Science Database

Pm12Y5Tm2

Alexandria ALEX

Alex-ID: agm005648243 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Y5Tm2
Alex-ID
agm005648243
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
650.56
ų
Cell a
7.1053
Å
Cell b
8.7481
Å
Cell c
11.7160
Å
α angle
109.37
°
β angle
107.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Y5Tm2
Pm
12.00 · 63.2%
Y
5.00 · 26.3%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
0.1374
eV/atom
Corrected total energy
-95.6545
eV
Raw total energy
-95.6545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2427
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

PmY2 Pm5Y PmTm2

Computed at

2023-06-26 14:54:51.446958

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: agm005648243).

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 agm005648243
data_agm005648243
_cell_length_a     7.10531
_cell_length_b     8.74813
_cell_length_c     11.71605
_cell_angle_alpha  109.37253
_cell_angle_beta   107.65172
_cell_angle_gamma  90.00004
_cell_volume       650.55887
_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 0.85745 0.93919 0.71489 1.00000
  Pm2 Pm 0.45364 0.79415 0.40077 1.00000
  Pm3 Pm 0.94713 0.79415 0.40077 1.00000
  Pm4 Pm 0.36243 0.38475 0.21116 1.00000
  Pm5 Pm 0.84873 0.38475 0.21116 1.00000
  Pm6 Pm 0.54798 0.69445 0.09596 1.00000
  Pm7 Pm 0.45202 0.30555 0.90404 1.00000
  Pm8 Pm 0.63757 0.61525 0.78884 1.00000
  Pm9 Pm 0.15127 0.61525 0.78884 1.00000
  Pm10 Pm 0.54636 0.20585 0.59923 1.00000
  Pm11 Pm 0.05287 0.20585 0.59923 1.00000
  Pm12 Pm 0.14255 0.06081 0.28511 1.00000
  Y1 Y 0.75112 0.50962 0.50223 1.00000
  Y2 Y 0.64966 0.09698 0.29933 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.35034 0.90302 0.70067 1.00000
  Y5 Y 0.24888 0.49038 0.49777 1.00000
  Tm1 Tm 0.74248 0.00000 0.00000 1.00000
  Tm2 Tm 0.25752 1.00000 1.00000 1.00000
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