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Ho4Te2PN

Alexandria ALEX

Alex-ID: agm004834412 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ho4Te2PN
Alex-ID
agm004834412
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
185.64
ų
Cell a
3.9244
Å
Cell b
6.8071
Å
Cell c
7.3083
Å
α angle
108.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Te2PN
Ho
4.00 · 50.0%
Te
2.00 · 25.0%
P
1.00 · 12.5%
N
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-1.4651
eV/atom
Corrected total energy
-49.6803
eV
Raw total energy
-49.6803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
3.0402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ho6Te5P HoN Ho2TeP

Computed at

2022-07-18 13:59:15.135243

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: agm004834412).

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 agm004834412
data_agm004834412
_cell_length_a     3.92443
_cell_length_b     6.80713
_cell_length_c     7.30827
_cell_angle_alpha  108.04036
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.63633
_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 0.50000 0.21271 0.19197 1.00000
  Ho2 Ho 0.50000 0.78729 0.80803 1.00000
  Ho3 Ho 0.00000 0.24217 0.80415 1.00000
  Ho4 Ho 0.00000 0.75783 0.19585 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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