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TbPm(ThAs2)2

Alexandria ALEX

Alex-ID: agm034217059 · Space group: Imma (#74)

Basic Information

Formula
TbPm(ThAs2)2
Alex-ID
agm034217059
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
425.79
ų
Cell a
8.4441
Å
Cell b
8.4441
Å
Cell c
8.4441
Å
α angle
119.95
°
β angle
120.04
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm(ThAs2)2
Tb
2.00 · 12.5%
Pm
2.00 · 12.5%
Th
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.4740
eV/atom
Corrected total energy
-109.2356
eV
Raw total energy
-109.2356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
7.9905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmThAs2 PmTh3As4 Tb3ThAs4

Computed at

2025-02-28 10:20:38

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: agm034217059).

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 agm034217059
data_agm034217059
_cell_length_a     8.44414
_cell_length_b     8.44414
_cell_length_c     8.44414
_cell_angle_alpha  119.94677
_cell_angle_beta   120.03964
_cell_angle_gamma  90.01179
_cell_volume       425.79038
_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
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  As1 As 0.74815 0.74787 0.49972 1.00000
  As2 As 0.74815 0.24843 0.00028 1.00000
  As3 As 0.25185 0.75157 0.99972 1.00000
  As4 As 0.25185 0.25213 0.50028 1.00000
  As5 As 0.25373 0.74993 0.50380 1.00000
  As6 As 0.74613 0.74993 0.99620 1.00000
  As7 As 0.25387 0.25007 0.00380 1.00000
  As8 As 0.74627 0.25007 0.49620 1.00000
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