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AcLa(Pr2Tm)2

Alexandria ALEX

Alex-ID: agm004771359 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcLa(Pr2Tm)2
Alex-ID
agm004771359
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.67
ų
Cell a
5.2209
Å
Cell b
6.4191
Å
Cell c
9.7903
Å
α angle
90.04
°
β angle
74.54
°
γ angle
66.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa(Pr2Tm)2
Ac
1.00 · 12.5%
La
1.00 · 12.5%
Pr
4.00 · 50.0%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
0.0384
eV/atom
Corrected total energy
-36.8078
eV
Raw total energy
-36.8078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
13.8882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_445_spg12

Decomposition

La3Pr5 Ac Pr PrTm2

Computed at

2022-07-16 19:20:12.623376

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: agm004771359).

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 agm004771359
data_agm004771359
_cell_length_a     5.22085
_cell_length_b     6.41914
_cell_length_c     9.79032
_cell_angle_alpha  90.04297
_cell_angle_beta   74.53597
_cell_angle_gamma  66.00462
_cell_volume       286.67006
_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 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.12315 0.12548 0.62822 1.00000
  Pr2 Pr 0.37333 0.37594 0.87740 1.00000
  Pr3 Pr 0.87685 0.87452 0.37178 1.00000
  Pr4 Pr 0.62667 0.62406 0.12260 1.00000
  Tm1 Tm 0.74562 0.75516 0.75360 1.00000
  Tm2 Tm 0.25438 0.24484 0.24640 1.00000
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