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Ac2Pr3Tm4

Alexandria ALEX

Alex-ID: agm005641657 · Space group: Pnnm (#58)

Basic Information

Formula
Ac2Pr3Tm4
Alex-ID
agm005641657
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
660.88
ų
Cell a
5.7109
Å
Cell b
7.2821
Å
Cell c
15.8912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3Tm4
Ac
4.00 · 22.2%
Pr
6.00 · 33.3%
Tm
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
0.1248
eV/atom
Corrected total energy
-78.6627
eV
Raw total energy
-78.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_794_spg58

Decomposition

PrTm2 Ac Pr

Computed at

2023-06-28 00:25:24.605706

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: agm005641657).

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 agm005641657
data_agm005641657
_cell_length_a     5.71092
_cell_length_b     7.28213
_cell_length_c     15.89119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       660.87725
_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 0.83665 0.40478 1.00000
  Ac2 Ac 0.50000 0.33665 0.09522 1.00000
  Ac3 Ac 0.00000 0.16335 0.59522 1.00000
  Ac4 Ac 0.50000 0.66335 0.90478 1.00000
  Pr1 Pr 0.00000 0.39310 0.82863 1.00000
  Pr2 Pr 0.50000 0.89310 0.67137 1.00000
  Pr3 Pr 0.00000 0.60690 0.17137 1.00000
  Pr4 Pr 0.50000 0.10690 0.32863 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.13391 0.87667 1.00000
  Tm2 Tm 0.50000 0.86609 0.12333 1.00000
  Tm3 Tm 0.00000 0.09368 0.20637 1.00000
  Tm4 Tm 0.00000 0.36609 0.37667 1.00000
  Tm5 Tm 0.50000 0.59368 0.29363 1.00000
  Tm6 Tm 0.00000 0.90632 0.79363 1.00000
  Tm7 Tm 0.00000 0.63391 0.62333 1.00000
  Tm8 Tm 0.50000 0.40632 0.70637 1.00000
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