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AcPm6Sm2Tm

Alexandria ALEX

Alex-ID: agm004982995 · Space group: C2/c (#15)

Basic Information

Formula
AcPm6Sm2Tm
Alex-ID
agm004982995
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
705.36
ų
Cell a
9.7174
Å
Cell b
9.0911
Å
Cell c
9.0911
Å
α angle
118.06
°
β angle
92.88
°
γ angle
92.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm6Sm2Tm
Ac
2.00 · 10.0%
Pm
12.00 · 60.0%
Sm
4.00 · 20.0%
Tm
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
0.1198
eV/atom
Corrected total energy
-90.6656
eV
Raw total energy
-90.6656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
27.9128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

PmTm2 Pm2Sm3Tm Ac Pm

Computed at

2022-08-01 11:28:55.099303

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: agm004982995).

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 agm004982995
data_agm004982995
_cell_length_a     9.71735
_cell_length_b     9.09108
_cell_length_c     9.09108
_cell_angle_alpha  118.05553
_cell_angle_beta   92.88033
_cell_angle_gamma  92.88033
_cell_volume       705.35860
_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 0.25000 0.97590 0.02410 1.00000
  Ac2 Ac 0.75000 0.02410 0.97590 1.00000
  Pm1 Pm 0.05509 0.13202 0.75277 1.00000
  Pm2 Pm 0.44491 0.24723 0.86798 1.00000
  Pm3 Pm 0.94491 0.86798 0.24723 1.00000
  Pm4 Pm 0.55509 0.75277 0.13202 1.00000
  Pm5 Pm 0.31117 0.98830 0.43821 1.00000
  Pm6 Pm 0.18883 0.56179 0.01170 1.00000
  Pm7 Pm 0.68883 0.01170 0.56179 1.00000
  Pm8 Pm 0.81117 0.43821 0.98830 1.00000
  Pm9 Pm 0.11612 0.71216 0.49625 1.00000
  Pm10 Pm 0.38388 0.50375 0.28784 1.00000
  Pm11 Pm 0.88388 0.28784 0.50375 1.00000
  Pm12 Pm 0.61612 0.49625 0.71216 1.00000
  Sm1 Sm 0.45343 0.79728 0.68215 1.00000
  Sm2 Sm 0.04657 0.31785 0.20272 1.00000
  Sm3 Sm 0.54657 0.20272 0.31785 1.00000
  Sm4 Sm 0.95343 0.68215 0.79728 1.00000
  Tm1 Tm 0.25000 0.41268 0.58732 1.00000
  Tm2 Tm 0.75000 0.58732 0.41268 1.00000
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