Navigation

HEAS Data Platform · Materials Science Database

Ac2Pr5Tm12

Alexandria ALEX

Alex-ID: agm005663293 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr5Tm12
Alex-ID
agm005663293
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
647.02
ų
Cell a
12.5319
Å
Cell b
12.5319
Å
Cell c
8.6163
Å
α angle
47.84
°
β angle
47.84
°
γ angle
43.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr5Tm12
Ac
2.00 · 10.5%
Pr
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
0.1546
eV/atom
Corrected total energy
-82.8572
eV
Raw total energy
-82.8572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

PrTm15 PrTm2 Ac

Computed at

2023-06-28 20:28:51.962904

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: agm005663293).

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 agm005663293
data_agm005663293
_cell_length_a     12.53192
_cell_length_b     12.53192
_cell_length_c     8.61635
_cell_angle_alpha  47.83930
_cell_angle_beta   47.83930
_cell_angle_gamma  43.84073
_cell_volume       647.01719
_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 0.69687 0.30313 0.00000 1.00000
  Ac2 Ac 0.30313 0.69687 0.00000 1.00000
  Pr1 Pr 0.30217 0.30217 0.39412 1.00000
  Pr2 Pr 0.23691 0.23691 0.10655 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.76309 0.76309 0.89345 1.00000
  Pr5 Pr 0.69783 0.69783 0.60588 1.00000
  Tm1 Tm 0.09926 0.09926 0.68613 1.00000
  Tm2 Tm 0.02052 0.66164 0.06476 1.00000
  Tm3 Tm 0.66164 0.02052 0.06476 1.00000
  Tm4 Tm 0.18636 0.56479 0.60266 1.00000
  Tm5 Tm 0.56479 0.18636 0.60266 1.00000
  Tm6 Tm 0.55647 0.55647 0.21744 1.00000
  Tm7 Tm 0.44353 0.44353 0.78256 1.00000
  Tm8 Tm 0.81364 0.43521 0.39734 1.00000
  Tm9 Tm 0.43521 0.81364 0.39734 1.00000
  Tm10 Tm 0.97948 0.33836 0.93524 1.00000
  Tm11 Tm 0.33836 0.97948 0.93524 1.00000
  Tm12 Tm 0.90074 0.90074 0.31387 1.00000
Get direct link