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Ce3Pm(ThAs2)4

Alexandria ALEX

Alex-ID: agm077735673 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Pm(ThAs2)4
Alex-ID
agm077735673
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
431.72
ų
Cell a
8.4863
Å
Cell b
8.4863
Å
Cell c
8.4863
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pm(ThAs2)4
Ce
3.00 · 18.8%
Pm
1.00 · 6.3%
Th
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.4398
eV/atom
Corrected total energy
-112.4750
eV
Raw total energy
-112.4750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
21.2240
Total magnetisation
2.2286
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

CeTh2As3 CeThAs2 Pm2ThAs3

Computed at

2025-01-08 23:34:42

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: agm077735673).

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 agm077735673
data_agm077735673
_cell_length_a     8.48630
_cell_length_b     8.48630
_cell_length_c     8.48630
_cell_angle_alpha  59.95526
_cell_angle_beta   59.95526
_cell_angle_gamma  59.95526
_cell_volume       431.71676
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75011 0.25131 0.75011 1.00000
  As2 As 0.24989 0.74869 0.24989 1.00000
  As3 As 0.25131 0.75011 0.75011 1.00000
  As4 As 0.74869 0.24989 0.24989 1.00000
  As5 As 0.75011 0.75011 0.25131 1.00000
  As6 As 0.24989 0.24989 0.74869 1.00000
  As7 As 0.25068 0.25068 0.25068 1.00000
  As8 As 0.74932 0.74932 0.74932 1.00000
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