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Ho3Tm(ThP3)2

Alexandria ALEX

Alex-ID: agm004621270 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Tm(ThP3)2
Alex-ID
agm004621270
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.30
ų
Cell a
4.0468
Å
Cell b
8.0599
Å
Cell c
9.0240
Å
α angle
102.82
°
β angle
102.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm(ThP3)2
Ho
3.00 · 25.0%
Tm
1.00 · 8.3%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.5937
eV/atom
Corrected total energy
-84.6349
eV
Raw total energy
-84.6349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
3.7349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ho3ThP4 HoTh4P5 Tm5ThP6

Computed at

2022-06-28 18:49:19.567164

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: agm004621270).

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 agm004621270
data_agm004621270
_cell_length_a     4.04683
_cell_length_b     8.05985
_cell_length_c     9.02398
_cell_angle_alpha  102.82265
_cell_angle_beta   102.95739
_cell_angle_gamma  90.00000
_cell_volume       279.30224
_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 0.50000 0.00000 1.00000
  Ho2 Ho 0.83381 0.16587 0.66762 1.00000
  Ho3 Ho 0.16619 0.83413 0.33238 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.83546 0.67053 0.67092 1.00000
  Th2 Th 0.16454 0.32947 0.32908 1.00000
  P1 P 0.33438 0.92384 0.66875 1.00000
  P2 P 0.66501 0.58776 0.33002 1.00000
  P3 P 0.66562 0.07616 0.33125 1.00000
  P4 P 0.99772 0.24693 0.99545 1.00000
  P5 P 0.00228 0.75307 0.00455 1.00000
  P6 P 0.33499 0.41224 0.66998 1.00000
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