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Ac2Pm5Tm4

Alexandria ALEX

Alex-ID: agm005662236 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pm5Tm4
Alex-ID
agm005662236
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.56
ų
Cell a
3.6832
Å
Cell b
8.9431
Å
Cell c
12.0868
Å
α angle
105.11
°
β angle
98.77
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm5Tm4
Ac
2.00 · 18.2%
Pm
5.00 · 45.5%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
0.0417
eV/atom
Corrected total energy
-49.3975
eV
Raw total energy
-49.3975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1389
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

PmTm2 Ac Pm

Computed at

2023-06-24 08:00:35.185199

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: agm005662236).

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 agm005662236
data_agm005662236
_cell_length_a     3.68324
_cell_length_b     8.94311
_cell_length_c     12.08680
_cell_angle_alpha  105.10629
_cell_angle_beta   98.77118
_cell_angle_gamma  89.97512
_cell_volume       379.55953
_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
  Ac1 Ac 0.58753 0.72093 0.17816 1.00000
  Ac2 Ac 0.41247 0.27907 0.82184 1.00000
  Pm1 Pm 0.13801 0.09768 0.27543 1.00000
  Pm2 Pm 0.86199 0.90232 0.72457 1.00000
  Pm3 Pm 0.22858 0.81144 0.45640 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Pm5 Pm 0.77142 0.18856 0.54360 1.00000
  Tm1 Tm 0.68320 0.45247 0.36534 1.00000
  Tm2 Tm 0.04939 0.35690 0.09948 1.00000
  Tm3 Tm 0.31680 0.54753 0.63466 1.00000
  Tm4 Tm 0.95061 0.64310 0.90052 1.00000
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