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TbCe2ErP4

Alexandria ALEX

Alex-ID: agm034308424 · Space group: Imma (#74)

Basic Information

Formula
TbCe2ErP4
Alex-ID
agm034308424
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
373.16
ų
Cell a
8.0811
Å
Cell b
8.0811
Å
Cell c
8.0811
Å
α angle
119.98
°
β angle
120.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2ErP4
Tb
2.00 · 12.5%
Ce
4.00 · 25.0%
Er
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.5570
eV/atom
Corrected total energy
-110.3164
eV
Raw total energy
-110.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
17.8860
Total magnetisation
1.9599
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Tb2CeP3 CeEr5P6 CeP

Computed at

2025-01-01 03:09:06

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: agm034308424).

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 agm034308424
data_agm034308424
_cell_length_a     8.08111
_cell_length_b     8.08111
_cell_length_c     8.08111
_cell_angle_alpha  119.98141
_cell_angle_beta   120.02095
_cell_angle_gamma  89.99796
_cell_volume       373.15635
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  P1 P 0.75191 0.75091 0.49900 1.00000
  P2 P 0.75191 0.25291 0.00100 1.00000
  P3 P 0.24809 0.74709 0.99900 1.00000
  P4 P 0.24809 0.24909 0.50100 1.00000
  P5 P 0.75331 0.74950 0.00381 1.00000
  P6 P 0.24568 0.74950 0.49619 1.00000
  P7 P 0.75432 0.25050 0.50381 1.00000
  P8 P 0.24669 0.25050 0.99619 1.00000
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