Navigation

HEAS Data Platform · Materials Science Database

Ac2Pm12Tm5

Alexandria ALEX

Alex-ID: agm003372736 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pm12Tm5
Alex-ID
agm003372736
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
654.98
ų
Cell a
11.6949
Å
Cell b
10.7561
Å
Cell c
6.3118
Å
α angle
98.90
°
β angle
90.00
°
γ angle
122.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm12Tm5
Ac
2.00 · 10.5%
Pm
12.00 · 63.2%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
0.1168
eV/atom
Corrected total energy
-85.3628
eV
Raw total energy
-85.3628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

PmTm2 Ac Pm

Computed at

2022-02-07 09:50:27.223188

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: agm003372736).

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 agm003372736
data_agm003372736
_cell_length_a     11.69488
_cell_length_b     10.75613
_cell_length_c     6.31183
_cell_angle_alpha  98.89846
_cell_angle_beta   90.00000
_cell_angle_gamma  122.93162
_cell_volume       654.98470
_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 0.70588 0.00000 0.00000 1.00000
  Ac2 Ac 0.29412 1.00000 1.00000 1.00000
  Pm1 Pm 0.10467 0.20934 0.02494 1.00000
  Pm2 Pm 0.03434 0.58639 0.78200 1.00000
  Pm3 Pm 0.55205 0.58639 0.78200 1.00000
  Pm4 Pm 0.12964 0.79360 0.38618 1.00000
  Pm5 Pm 0.66396 0.79360 0.38618 1.00000
  Pm6 Pm 0.41580 0.83161 0.62229 1.00000
  Pm7 Pm 0.58420 0.16839 0.37771 1.00000
  Pm8 Pm 0.87036 0.20640 0.61382 1.00000
  Pm9 Pm 0.33604 0.20640 0.61382 1.00000
  Pm10 Pm 0.96566 0.41361 0.21800 1.00000
  Pm11 Pm 0.44795 0.41361 0.21800 1.00000
  Pm12 Pm 0.89533 0.79066 0.97506 1.00000
  Tm1 Tm 0.21736 0.43472 0.56142 1.00000
  Tm2 Tm 0.32261 0.64523 0.10155 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.67739 0.35477 0.89845 1.00000
  Tm5 Tm 0.78264 0.56528 0.43858 1.00000
Get direct link