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Tm4ScPb2

Alexandria ALEX

Alex-ID: agm005998516 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tm4ScPb2
Alex-ID
agm005998516
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.67
ų
Cell a
4.6203
Å
Cell b
6.6445
Å
Cell c
6.6445
Å
α angle
98.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4ScPb2
Tm
4.00 · 57.1%
Sc
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-33.1921
eV
Raw total energy
-33.1921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.7358
Total magnetisation
0.0115
μB

Additional Information

Prototype ID

AB2C4_1729_spg10

Decomposition

Tm5Pb3 Tm3Sc2Pb3 Tm

Computed at

2023-10-15 19:15:11

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: agm005998516).

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 agm005998516
data_agm005998516
_cell_length_a     4.62028
_cell_length_b     6.64449
_cell_length_c     6.64448
_cell_angle_alpha  98.62855
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.67303
_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
  Tm1 Tm 0.00000 0.79042 0.79042 1.00000
  Tm2 Tm 0.00000 0.20958 0.20958 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.71815 0.28185 1.00000
  Pb2 Pb 0.00000 0.28185 0.71815 1.00000
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