Navigation

HEAS Data Platform · Materials Science Database

Pm2Tm(ThAs2)3

Alexandria ALEX

Alex-ID: agm044122041 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Tm(ThAs2)3
Alex-ID
agm044122041
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.50
ų
Cell a
9.4450
Å
Cell b
9.4450
Å
Cell c
8.4206
Å
α angle
76.80
°
β angle
103.20
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm(ThAs2)3
Pm
2.00 · 16.7%
Tm
1.00 · 8.3%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.4631
eV/atom
Corrected total energy
-81.6946
eV
Raw total energy
-81.6946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

PmThAs2 PmTh3As4 Tm3ThAs4

Computed at

2025-03-25 04:24:41

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: agm044122041).

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 agm044122041
data_agm044122041
_cell_length_a     9.44500
_cell_length_b     9.44500
_cell_length_c     8.42064
_cell_angle_alpha  76.79508
_cell_angle_beta   103.20492
_cell_angle_gamma  154.14196
_cell_volume       318.49972
_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
  Pm1 Pm 0.16801 0.83199 0.83633 1.00000
  Pm2 Pm 0.83199 0.16801 0.16367 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.16567 0.83433 0.32957 1.00000
  Th3 Th 0.83433 0.16567 0.67043 1.00000
  As1 As 0.66312 0.33688 0.08147 1.00000
  As2 As 0.33323 0.66677 0.41668 1.00000
  As3 As 0.33688 0.66312 0.91853 1.00000
  As4 As 0.99921 0.00079 0.24249 1.00000
  As5 As 0.00079 0.99921 0.75751 1.00000
  As6 As 0.66677 0.33323 0.58332 1.00000
Get direct link