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CePm2HoP4

Alexandria ALEX

Alex-ID: agm034753679 · Space group: Imma (#74)

Basic Information

Formula
CePm2HoP4
Alex-ID
agm034753679
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
384.49
ų
Cell a
8.1599
Å
Cell b
8.1599
Å
Cell c
8.1599
Å
α angle
119.94
°
β angle
119.95
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2HoP4
Ce
2.00 · 12.5%
Pm
4.00 · 25.0%
Ho
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.5637
eV/atom
Corrected total energy
-108.3256
eV
Raw total energy
-108.3255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.6049
Total magnetisation
0.7698
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

CePm3P4 CePm2P3 CeHo5P6

Computed at

2025-02-21 23:57:49

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: agm034753679).

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 agm034753679
data_agm034753679
_cell_length_a     8.15989
_cell_length_b     8.15989
_cell_length_c     8.15989
_cell_angle_alpha  119.94382
_cell_angle_beta   119.94877
_cell_angle_gamma  90.09305
_cell_volume       384.49343
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  P1 P 0.25262 0.24659 0.49397 1.00000
  P2 P 0.25262 0.75864 0.00603 1.00000
  P3 P 0.74738 0.24136 0.99397 1.00000
  P4 P 0.74738 0.75341 0.50603 1.00000
  P5 P 0.25106 0.24695 0.00411 1.00000
  P6 P 0.74283 0.24695 0.49589 1.00000
  P7 P 0.25717 0.75305 0.50411 1.00000
  P8 P 0.74894 0.75305 0.99589 1.00000
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