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Ac7(PmTm)2

Alexandria ALEX

Alex-ID: agm005570075 · Space group: C2/m (#12)

Basic Information

Formula
Ac7(PmTm)2
Alex-ID
agm005570075
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.82
ų
Cell a
6.6781
Å
Cell b
8.4899
Å
Cell c
8.4899
Å
α angle
77.09
°
β angle
85.50
°
γ angle
85.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7(PmTm)2
Ac
7.00 · 63.6%
Pm
2.00 · 18.2%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2572
eV/atom
Formation energy
0.2550
eV/atom
Corrected total energy
-44.3986
eV
Raw total energy
-44.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_255_spg12

Decomposition

PmTm2 Ac Pm

Computed at

2023-06-04 23:10:19.575591

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: agm005570075).

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 agm005570075
data_agm005570075
_cell_length_a     6.67814
_cell_length_b     8.48989
_cell_length_c     8.48990
_cell_angle_alpha  77.09099
_cell_angle_beta   85.50217
_cell_angle_gamma  85.50219
_cell_volume       466.81927
_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 0.24689 0.90720 0.56223 1.00000
  Ac2 Ac 0.75311 0.43777 0.09280 1.00000
  Ac3 Ac 0.75311 0.09280 0.43777 1.00000
  Ac4 Ac 0.24689 0.56223 0.90720 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Ac6 Ac 0.73846 0.55201 0.55201 1.00000
  Ac7 Ac 0.26154 0.44799 0.44799 1.00000
  Pm1 Pm 0.70208 0.80143 0.80143 1.00000
  Pm2 Pm 0.29792 0.19857 0.19857 1.00000
  Tm1 Tm 0.50000 0.82552 0.17448 1.00000
  Tm2 Tm 0.50000 0.17448 0.82552 1.00000
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