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AcLa2Pr2Tm

Alexandria ALEX

Alex-ID: agm004741237 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
AcLa2Pr2Tm
Alex-ID
agm004741237
Elements
4
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
440.63
ų
Cell a
5.8725
Å
Cell b
7.3495
Å
Cell c
10.2093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2Pr2Tm
Ac
2.00 · 16.7%
La
4.00 · 33.3%
Pr
4.00 · 33.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
0.0512
eV/atom
Corrected total energy
-55.3909
eV
Raw total energy
-55.3909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
17.9752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

LaTm2 La3Pr5 Ac LaPr

Computed at

2022-07-12 00:02:34.740304

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: agm004741237).

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 agm004741237
data_agm004741237
_cell_length_a     5.87251
_cell_length_b     7.34948
_cell_length_c     10.20930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       440.63295
_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 0.00753 0.49986 1.00000
  Ac2 Ac 0.00000 0.50753 0.50014 1.00000
  La1 La 0.50000 0.00759 0.00013 1.00000
  La2 La 0.00000 0.25758 0.16611 1.00000
  La3 La 0.50000 0.50759 0.99987 1.00000
  La4 La 0.00000 0.75758 0.83389 1.00000
  Pr1 Pr 0.00000 0.25742 0.83616 1.00000
  Pr2 Pr 0.50000 0.25780 0.32991 1.00000
  Pr3 Pr 0.00000 0.75742 0.16384 1.00000
  Pr4 Pr 0.50000 0.75780 0.67009 1.00000
  Tm1 Tm 0.50000 0.25768 0.66682 1.00000
  Tm2 Tm 0.50000 0.75768 0.33318 1.00000
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