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HoTm2PN5

Alexandria ALEX

Alex-ID: agm059991925 · Space group: I4/mcm (#140)

Basic Information

Formula
HoTm2PN5
Alex-ID
agm059991925
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
214.21
ų
Cell a
6.9241
Å
Cell b
6.9241
Å
Cell c
6.9241
Å
α angle
125.05
°
β angle
125.05
°
γ angle
81.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm2PN5
Ho
2.00 · 11.1%
Tm
4.00 · 22.2%
P
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4978
eV/atom
Corrected total energy
-144.3486
eV
Raw total energy
-144.3486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.3428
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

ABC2D5_389_spg140

Decomposition

HoTm2PN5

Computed at

2024-09-05 01:57:34.300172

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: agm059991925).

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 agm059991925
data_agm059991925
_cell_length_a     6.92409
_cell_length_b     6.92409
_cell_length_c     6.92409
_cell_angle_alpha  125.04558
_cell_angle_beta   125.04558
_cell_angle_gamma  81.46254
_cell_volume       214.20853
_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
  Ho1 Ho 0.25000 0.25000 0.00000 1.00000
  Ho2 Ho 0.75000 0.75000 0.00000 1.00000
  Tm1 Tm 0.81971 0.31971 0.13941 1.00000
  Tm2 Tm 0.31971 0.18029 0.50000 1.00000
  Tm3 Tm 0.68029 0.81971 0.50000 1.00000
  Tm4 Tm 0.18029 0.68029 0.86059 1.00000
  P1 P 0.25000 0.75000 0.50000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  N1 N 0.29097 0.51041 0.50000 1.00000
  N2 N 0.98959 0.20903 0.50000 1.00000
  N3 N 0.70903 0.48959 0.50000 1.00000
  N4 N 0.48959 0.98959 0.78056 1.00000
  N5 N 0.20903 0.70903 0.21944 1.00000
  N6 N 0.51041 0.01041 0.21944 1.00000
  N7 N 0.79097 0.29097 0.78056 1.00000
  N8 N 0.01041 0.79097 0.50000 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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