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HEAS Data Platform · Materials Science Database

Pm2Er5Tm4

Alexandria ALEX

Alex-ID: agm005651009 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Er5Tm4
Alex-ID
agm005651009
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.42
ų
Cell a
3.5253
Å
Cell b
9.3265
Å
Cell c
11.6853
Å
α angle
106.58
°
β angle
81.35
°
γ angle
112.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er5Tm4
Pm
2.00 · 18.2%
Er
5.00 · 45.5%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-49.9444
eV
Raw total energy
-49.9444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8262
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

ErTm2 ErTm5 PmEr2

Computed at

2023-06-24 08:01:11.165960

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: agm005651009).

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 agm005651009
data_agm005651009
_cell_length_a     3.52530
_cell_length_b     9.32653
_cell_length_c     11.68533
_cell_angle_alpha  106.57603
_cell_angle_beta   81.35237
_cell_angle_gamma  112.25091
_cell_volume       340.42398
_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 0.86325 0.27272 0.81800 1.00000
  Pm2 Pm 0.13675 0.72728 0.18200 1.00000
  Er1 Er 0.95603 0.09280 0.27344 1.00000
  Er2 Er 0.04397 0.90720 0.72656 1.00000
  Er3 Er 0.58927 0.81720 0.45580 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.41073 0.18280 0.54420 1.00000
  Tm1 Tm 0.77179 0.45383 0.36431 1.00000
  Tm2 Tm 0.31522 0.36179 0.09319 1.00000
  Tm3 Tm 0.22821 0.54617 0.63569 1.00000
  Tm4 Tm 0.68478 0.63821 0.90681 1.00000
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