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PmHoGeH

Alexandria ALEX

Alex-ID: agm005202290 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PmHoGeH
Alex-ID
agm005202290
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
161.92
ų
Cell a
4.3842
Å
Cell b
4.3842
Å
Cell c
8.4243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHoGeH
Pm
2.00 · 25.0%
Ho
2.00 · 25.0%
Ge
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-0.6463
eV/atom
Corrected total energy
-39.5430
eV
Raw total energy
-39.5430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9101
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

PmHo3H8 Pm5Ge3 Ho5Ge3 Pm4Ge3

Computed at

2022-08-07 13:34:40.694815

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: agm005202290).

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 agm005202290
data_agm005202290
_cell_length_a     4.38418
_cell_length_b     4.38418
_cell_length_c     8.42427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.92325
_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
  Pm1 Pm 0.00000 0.50000 0.87507 1.00000
  Pm2 Pm 0.50000 0.00000 0.12493 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.73538 1.00000
  Ge2 Ge 0.00000 0.50000 0.26462 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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