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Ce3PmAs4

Alexandria ALEX

Alex-ID: agm017295565 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3PmAs4
Alex-ID
agm017295565
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.07
ų
Cell a
7.3145
Å
Cell b
7.3145
Å
Cell c
7.3145
Å
α angle
131.80
°
β angle
131.80
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PmAs4
Ce
3.00 · 37.5%
Pm
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.4515
eV/atom
Corrected total energy
-52.7620
eV
Raw total energy
-52.7620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.9611
Total magnetisation
2.1340
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Ce2PmAs3 CeAs

Computed at

2024-12-20 19:58:04

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: agm017295565).

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 agm017295565
data_agm017295565
_cell_length_a     7.31455
_cell_length_b     7.31455
_cell_length_c     7.31455
_cell_angle_alpha  131.80316
_cell_angle_beta   131.80316
_cell_angle_gamma  70.54009
_cell_volume       213.06700
_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 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.25000 0.75000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.75181 0.75181 0.00000 1.00000
  As4 As 0.24819 0.24819 0.00000 1.00000
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