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CeEr2ThP4

Alexandria ALEX

Alex-ID: agm044729983 · Space group: Imma (#74)

Basic Information

Formula
CeEr2ThP4
Alex-ID
agm044729983
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
374.70
ų
Cell a
8.0920
Å
Cell b
8.0920
Å
Cell c
8.0920
Å
α angle
120.08
°
β angle
119.91
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr2ThP4
Ce
2.00 · 12.5%
Er
4.00 · 25.0%
Th
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.5746
eV/atom
Corrected total energy
-113.4359
eV
Raw total energy
-113.4359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.5717
Total magnetisation
1.2936
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

Ce2ThP3 Er5ThP6 CeThP2

Computed at

2025-01-19 02:55:53

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: agm044729983).

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 agm044729983
data_agm044729983
_cell_length_a     8.09205
_cell_length_b     8.09205
_cell_length_c     8.09205
_cell_angle_alpha  120.07853
_cell_angle_beta   119.91292
_cell_angle_gamma  90.00746
_cell_volume       374.70327
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.25148 0.24685 0.00463 1.00000
  P2 P 0.74222 0.24685 0.49537 1.00000
  P3 P 0.25778 0.75315 0.50463 1.00000
  P4 P 0.74852 0.75315 0.99537 1.00000
  P5 P 0.25228 0.75874 0.00646 1.00000
  P6 P 0.25228 0.24582 0.49354 1.00000
  P7 P 0.74772 0.75418 0.50646 1.00000
  P8 P 0.74772 0.24126 0.99354 1.00000
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