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TbPm3(ThAs3)2

Alexandria ALEX

Alex-ID: agm004619987 · Space group: C2/m (#12)

Basic Information

Formula
TbPm3(ThAs3)2
Alex-ID
agm004619987
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.02
ų
Cell a
4.2347
Å
Cell b
8.4499
Å
Cell c
9.4596
Å
α angle
102.98
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3(ThAs3)2
Tb
1.00 · 8.3%
Pm
3.00 · 25.0%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.5037
eV/atom
Corrected total energy
-79.6709
eV
Raw total energy
-79.6709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.1371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PmThAs2 Pm2ThAs3 Tb3ThAs4

Computed at

2022-06-26 08:49:53.266032

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: agm004619987).

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 agm004619987
data_agm004619987
_cell_length_a     4.23467
_cell_length_b     8.44991
_cell_length_c     9.45965
_cell_angle_alpha  102.98436
_cell_angle_beta   102.93398
_cell_angle_gamma  90.00000
_cell_volume       321.01651
_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
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83398 0.16583 0.66796 1.00000
  Pm3 Pm 0.16602 0.83417 0.33204 1.00000
  Th1 Th 0.83511 0.66987 0.67022 1.00000
  Th2 Th 0.16489 0.33013 0.32978 1.00000
  As1 As 0.33498 0.91732 0.66995 1.00000
  As2 As 0.66723 0.58245 0.33445 1.00000
  As3 As 0.66502 0.08268 0.33005 1.00000
  As4 As 0.00002 0.24588 0.00004 1.00000
  As5 As 0.99998 0.75412 0.99996 1.00000
  As6 As 0.33277 0.41755 0.66555 1.00000
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