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AcLa5PrTm2

Alexandria ALEX

Alex-ID: agm005147530 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcLa5PrTm2
Alex-ID
agm005147530
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
653.50
ų
Cell a
5.9035
Å
Cell b
9.3567
Å
Cell c
12.4673
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5PrTm2
Ac
2.00 · 11.1%
La
10.00 · 55.6%
Pr
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
0.0716
eV/atom
Corrected total energy
-83.6558
eV
Raw total energy
-83.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
27.5865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_270_spg36

Decomposition

La2Pr La5Pr LaTm2 Ac

Computed at

2023-01-08 04:39:47.424138

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: agm005147530).

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 agm005147530
data_agm005147530
_cell_length_a     5.90352
_cell_length_b     9.35673
_cell_length_c     12.46729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.38913
_cell_volume       653.49750
_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 0.61552 0.23103 0.92036 1.00000
  Ac2 Ac 0.38448 0.76897 0.42036 1.00000
  La1 La 0.42082 0.84165 0.08919 1.00000
  La2 La 0.77054 0.54108 0.71651 1.00000
  La3 La 0.42499 0.84999 0.77225 1.00000
  La4 La 0.22999 0.45998 0.62841 1.00000
  La5 La 0.93824 0.87648 0.57255 1.00000
  La6 La 0.57918 0.15835 0.58919 1.00000
  La7 La 0.22946 0.45892 0.21651 1.00000
  La8 La 0.57501 0.15001 0.27225 1.00000
  La9 La 0.77001 0.54002 0.12841 1.00000
  La10 La 0.06176 0.12352 0.07255 1.00000
  Pr1 Pr 0.74535 0.49070 0.42211 1.00000
  Pr2 Pr 0.25465 0.50930 0.92211 1.00000
  Tm1 Tm 0.89147 0.78294 0.92368 1.00000
  Tm2 Tm 0.06229 0.12457 0.77892 1.00000
  Tm3 Tm 0.10853 0.21706 0.42368 1.00000
  Tm4 Tm 0.93771 0.87543 0.27892 1.00000
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