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Ac4Pr11Tm9

Alexandria ALEX

Alex-ID: agm005751577 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac4Pr11Tm9
Alex-ID
agm005751577
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
852.59
ų
Cell a
3.7081
Å
Cell b
15.9211
Å
Cell c
15.9211
Å
α angle
114.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr11Tm9
Ac
4.00 · 16.7%
Pr
11.00 · 45.8%
Tm
9.00 · 37.5%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
0.0739
eV/atom
Corrected total energy
-107.5266
eV
Raw total energy
-107.5266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
35.5195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_7_spg65

Decomposition

PrTm2 Ac Pr

Computed at

2023-07-11 06:58:28.762994

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: agm005751577).

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 agm005751577
data_agm005751577
_cell_length_a     3.70806
_cell_length_b     15.92106
_cell_length_c     15.92106
_cell_angle_alpha  114.89354
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       852.59258
_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 0.58662 0.75848 1.00000
  Ac2 Ac 0.50000 0.41338 0.24152 1.00000
  Ac3 Ac 0.50000 0.75848 0.58662 1.00000
  Ac4 Ac 0.50000 0.24152 0.41338 1.00000
  Pr1 Pr 0.00000 0.59592 0.96972 1.00000
  Pr2 Pr 0.00000 0.40408 0.03028 1.00000
  Pr3 Pr 0.00000 0.96972 0.59592 1.00000
  Pr4 Pr 0.00000 0.03028 0.40408 1.00000
  Pr5 Pr 0.00000 0.62407 0.37593 1.00000
  Pr6 Pr 0.00000 0.37593 0.62407 1.00000
  Pr7 Pr 0.00000 0.81141 0.18859 1.00000
  Pr8 Pr 0.00000 0.18859 0.81141 1.00000
  Pr9 Pr 0.00000 0.00000 0.00000 1.00000
  Pr10 Pr 0.00000 0.79985 0.79985 1.00000
  Pr11 Pr 0.00000 0.20015 0.20015 1.00000
  Tm1 Tm 0.50000 0.61388 0.17508 1.00000
  Tm2 Tm 0.50000 0.38612 0.82492 1.00000
  Tm3 Tm 0.50000 0.17508 0.61388 1.00000
  Tm4 Tm 0.50000 0.82492 0.38612 1.00000
  Tm5 Tm 0.50000 0.80055 0.99136 1.00000
  Tm6 Tm 0.50000 0.19945 0.00864 1.00000
  Tm7 Tm 0.50000 0.99136 0.80055 1.00000
  Tm8 Tm 0.50000 0.00864 0.19945 1.00000
  Tm9 Tm 0.50000 0.50000 0.50000 1.00000
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