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Ac11Tb9Pr4

Alexandria ALEX

Alex-ID: agm005751650 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac11Tb9Pr4
Alex-ID
agm005751650
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
928.77
ų
Cell a
3.8858
Å
Cell b
16.1204
Å
Cell c
16.1204
Å
α angle
113.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac11Tb9Pr4
Ac
11.00 · 45.8%
Tb
9.00 · 37.5%
Pr
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
0.0996
eV/atom
Corrected total energy
-103.6298
eV
Raw total energy
-103.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
35.4088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Tb5Pr3 Tb5Pr Ac

Computed at

2023-07-11 06:13:59.275350

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: agm005751650).

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 agm005751650
data_agm005751650
_cell_length_a     3.88584
_cell_length_b     16.12042
_cell_length_c     16.12042
_cell_angle_alpha  113.11065
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       928.76619
_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 0.59595 0.95744 1.00000
  Ac2 Ac 0.00000 0.40405 0.04256 1.00000
  Ac3 Ac 0.00000 0.95744 0.59595 1.00000
  Ac4 Ac 0.00000 0.04256 0.40405 1.00000
  Ac5 Ac 0.00000 0.63275 0.36725 1.00000
  Ac6 Ac 0.00000 0.36725 0.63275 1.00000
  Ac7 Ac 0.00000 0.84120 0.15880 1.00000
  Ac8 Ac 0.00000 0.15880 0.84120 1.00000
  Ac9 Ac 0.00000 0.00000 0.00000 1.00000
  Ac10 Ac 0.00000 0.71035 0.71035 1.00000
  Ac11 Ac 0.00000 0.28965 0.28965 1.00000
  Tb1 Tb 0.50000 0.63316 0.16678 1.00000
  Tb2 Tb 0.50000 0.36684 0.83322 1.00000
  Tb3 Tb 0.50000 0.16678 0.63316 1.00000
  Tb4 Tb 0.50000 0.83322 0.36684 1.00000
  Tb5 Tb 0.50000 0.78729 0.93221 1.00000
  Tb6 Tb 0.50000 0.21271 0.06779 1.00000
  Tb7 Tb 0.50000 0.93221 0.78729 1.00000
  Tb8 Tb 0.50000 0.06779 0.21271 1.00000
  Tb9 Tb 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.55544 0.75811 1.00000
  Pr2 Pr 0.50000 0.44456 0.24189 1.00000
  Pr3 Pr 0.50000 0.75811 0.55544 1.00000
  Pr4 Pr 0.50000 0.24189 0.44456 1.00000
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