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TbCe2PaAs4

Alexandria ALEX

Alex-ID: agm014601571 · Space group: I-4m2 (#119)

Basic Information

Formula
TbCe2PaAs4
Alex-ID
agm014601571
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
203.86
ų
Cell a
7.2081
Å
Cell b
7.2081
Å
Cell c
7.2081
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2PaAs4
Tb
1.00 · 12.5%
Ce
2.00 · 25.0%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.3573
eV/atom
Corrected total energy
-55.4553
eV
Raw total energy
-55.4553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.0960
Total magnetisation
1.9084
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Ce5PaAs6 CePa4As5 Tb5PaAs6

Computed at

2025-07-01 16:03:23

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: agm014601571).

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 agm014601571
data_agm014601571
_cell_length_a     7.20810
_cell_length_b     7.20810
_cell_length_c     7.20810
_cell_angle_alpha  131.81013
_cell_angle_beta   131.81013
_cell_angle_gamma  70.52908
_cell_volume       203.85776
_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 0.00000 0.00000 1.00000
  Ce1 Ce 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.25000 0.75000 0.50000 1.00000
  As1 As 0.49500 0.99500 0.50000 1.00000
  As2 As 0.00500 0.50500 0.50000 1.00000
  As3 As 0.24855 0.24855 0.00000 1.00000
  As4 As 0.75145 0.75145 0.00000 1.00000
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