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Tb2PmSmAs4

Alexandria ALEX

Alex-ID: agm095073159 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb2PmSmAs4
Alex-ID
agm095073159
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.17
ų
Cell a
7.2452
Å
Cell b
7.2452
Å
Cell c
4.1858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmSmAs4
Tb
2.00 · 25.0%
Pm
1.00 · 12.5%
Sm
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.5282
eV/atom
Corrected total energy
-49.5621
eV
Raw total energy
-49.5621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
0.7511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

Pm3SmAs4 PmSm3As4 TbAs

Computed at

2025-07-01 16:07:23

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: agm095073159).

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 agm095073159
data_agm095073159
_cell_length_a     7.24516
_cell_length_b     7.24516
_cell_length_c     4.18580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.45782
_cell_volume       207.17348
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.24906 0.24906 0.50000 1.00000
  As2 As 0.75094 0.75094 0.50000 1.00000
  As3 As 0.75047 0.24953 0.00000 1.00000
  As4 As 0.24953 0.75047 0.00000 1.00000
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