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AcPr4Tm7

Alexandria ALEX

Alex-ID: agm003670156 · Space group: C2/m (#12)

Basic Information

Formula
AcPr4Tm7
Alex-ID
agm003670156
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.93
ų
Cell a
6.0538
Å
Cell b
11.5847
Å
Cell c
6.8758
Å
α angle
83.47
°
β angle
63.88
°
γ angle
74.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr4Tm7
Ac
1.00 · 8.3%
Pr
4.00 · 33.3%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2974
eV/atom
Formation energy
0.2957
eV/atom
Corrected total energy
-50.9962
eV
Raw total energy
-50.9962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
19.1738
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

PrTm2 Ac Pr

Computed at

2022-04-20 13:28:30.871605

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: agm003670156).

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 agm003670156
data_agm003670156
_cell_length_a     6.05376
_cell_length_b     11.58466
_cell_length_c     6.87580
_cell_angle_alpha  83.47101
_cell_angle_beta   63.88195
_cell_angle_gamma  74.85377
_cell_volume       417.92568
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.63168 0.22351 0.51313 1.00000
  Pr2 Pr 0.36832 0.77649 0.48687 1.00000
  Pr3 Pr 0.76564 0.67017 0.79856 1.00000
  Pr4 Pr 0.23436 0.32983 0.20144 1.00000
  Tm1 Tm 0.78347 0.92190 0.51115 1.00000
  Tm2 Tm 0.21653 0.07810 0.48885 1.00000
  Tm3 Tm 0.06172 0.67151 0.20505 1.00000
  Tm4 Tm 0.93828 0.32849 0.79495 1.00000
  Tm5 Tm 0.36697 0.49970 0.76635 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63303 0.50030 0.23365 1.00000
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