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Ac2PmSm5Tm

Alexandria ALEX

Alex-ID: agm005166340 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2PmSm5Tm
Alex-ID
agm005166340
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
656.98
ų
Cell a
5.8169
Å
Cell b
10.6652
Å
Cell c
11.0070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmSm5Tm
Ac
4.00 · 22.2%
Pm
2.00 · 11.1%
Sm
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
0.1428
eV/atom
Corrected total energy
-79.5429
eV
Raw total energy
-79.5428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
25.0906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm2Sm3Tm Ac Sm SmTm2

Computed at

2023-01-17 20:24:28.897146

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: agm005166340).

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 agm005166340
data_agm005166340
_cell_length_a     5.81690
_cell_length_b     10.66523
_cell_length_c     11.00701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.82521
_cell_volume       656.97713
_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 0.88103 0.76207 0.82297 1.00000
  Ac2 Ac 0.11018 0.22036 0.73408 1.00000
  Ac3 Ac 0.11897 0.23793 0.32297 1.00000
  Ac4 Ac 0.88982 0.77964 0.23408 1.00000
  Pm1 Pm 0.79296 0.58592 0.50665 1.00000
  Pm2 Pm 0.20704 0.41408 0.00665 1.00000
  Sm1 Sm 0.39711 0.79422 0.02534 1.00000
  Sm2 Sm 0.71532 0.43064 0.80238 1.00000
  Sm3 Sm 0.47918 0.95835 0.74236 1.00000
  Sm4 Sm 0.29658 0.59315 0.69862 1.00000
  Sm5 Sm 0.97975 0.95949 0.52659 1.00000
  Sm6 Sm 0.60289 0.20578 0.52534 1.00000
  Sm7 Sm 0.28468 0.56936 0.30238 1.00000
  Sm8 Sm 0.52082 0.04165 0.24236 1.00000
  Sm9 Sm 0.70342 0.40685 0.19862 1.00000
  Sm10 Sm 0.02025 0.04051 0.02659 1.00000
  Tm1 Tm 0.58951 0.17902 0.96498 1.00000
  Tm2 Tm 0.41049 0.82098 0.46498 1.00000
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