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Pm4Ho2ErTm

Alexandria ALEX

Alex-ID: agm004867916 · Space group: P2/m (#10)

Basic Information

Formula
Pm4Ho2ErTm
Alex-ID
agm004867916
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
258.57
ų
Cell a
3.5901
Å
Cell b
6.2087
Å
Cell c
11.7864
Å
α angle
79.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ho2ErTm
Pm
4.00 · 50.0%
Ho
2.00 · 25.0%
Er
1.00 · 12.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-37.0580
eV
Raw total energy
-37.0580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
10.1189
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

PmEr2 Pm3Ho5 PmTm2 Pm

Computed at

2022-07-19 10:34:52.676852

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: agm004867916).

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 agm004867916
data_agm004867916
_cell_length_a     3.59013
_cell_length_b     6.20872
_cell_length_c     11.78638
_cell_angle_alpha  79.80733
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99982
_cell_volume       258.57381
_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 0.75036 0.75011 1.00000
  Pm2 Pm 1.00000 0.24964 0.24989 1.00000
  Pm3 Pm 0.50000 0.74918 0.25078 1.00000
  Pm4 Pm 0.50000 0.25082 0.74921 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
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