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Ce2HoTmP4

Alexandria ALEX

Alex-ID: agm039831794 · Space group: Imma (#74)

Basic Information

Formula
Ce2HoTmP4
Alex-ID
agm039831794
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
369.09
ų
Cell a
8.0516
Å
Cell b
8.0516
Å
Cell c
8.0516
Å
α angle
120.01
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HoTmP4
Ce
4.00 · 25.0%
Ho
2.00 · 12.5%
Tm
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.5538
eV/atom
Corrected total energy
-109.9752
eV
Raw total energy
-109.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
17.5522
Total magnetisation
1.9895
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeHo2(TmP2)3 CeHo2P3 CeP

Computed at

2025-01-03 07:52:04

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: agm039831794).

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 agm039831794
data_agm039831794
_cell_length_a     8.05156
_cell_length_b     8.05156
_cell_length_c     8.05156
_cell_angle_alpha  120.01097
_cell_angle_beta   119.98696
_cell_angle_gamma  90.00179
_cell_volume       369.08902
_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 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  P1 P 0.24461 0.74758 0.49703 1.00000
  P2 P 0.75055 0.74758 0.00297 1.00000
  P3 P 0.24945 0.25242 0.99703 1.00000
  P4 P 0.75539 0.25242 0.50297 1.00000
  P5 P 0.75149 0.25631 0.00483 1.00000
  P6 P 0.75149 0.74666 0.49517 1.00000
  P7 P 0.24851 0.25334 0.50483 1.00000
  P8 P 0.24851 0.74369 0.99517 1.00000
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