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Ho3Er(ThP3)2

Alexandria ALEX

Alex-ID: agm040378971 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Er(ThP3)2
Alex-ID
agm040378971
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.70
ų
Cell a
7.0092
Å
Cell b
7.0092
Å
Cell c
6.9802
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er(ThP3)2
Ho
3.00 · 25.0%
Er
1.00 · 8.3%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.6015
eV/atom
Corrected total energy
-84.8209
eV
Raw total energy
-84.8209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
2.0863
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ho3ThP4 HoTh4P5 Er3ThP4

Computed at

2025-02-06 09:09:16

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: agm040378971).

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 agm040378971
data_agm040378971
_cell_length_a     7.00922
_cell_length_b     7.00922
_cell_length_c     6.98021
_cell_angle_alpha  80.37751
_cell_angle_beta   99.62249
_cell_angle_gamma  59.93896
_cell_volume       279.69532
_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 0.16726 0.16726 0.00000 1.00000
  Ho2 Ho 0.83274 0.83274 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.33360 0.33360 0.50000 1.00000
  Th2 Th 0.66640 0.66640 0.50000 1.00000
  P1 P 0.41351 0.91526 0.75464 1.00000
  P2 P 0.24333 0.75667 0.24417 1.00000
  P3 P 0.58649 0.08474 0.24536 1.00000
  P4 P 0.08474 0.58649 0.75464 1.00000
  P5 P 0.75667 0.24333 0.75583 1.00000
  P6 P 0.91526 0.41351 0.24536 1.00000
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