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YTmP2

Alexandria ALEX

Alex-ID: agm074299533 · Space group: C2 (#5)

Basic Information

Formula
YTmP2
Alex-ID
agm074299533
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
267.78
ų
Cell a
6.8956
Å
Cell b
6.8956
Å
Cell c
6.8958
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmP2
Y
3.00 · 25.0%
Tm
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.6157
eV/atom
Corrected total energy
-84.6508
eV
Raw total energy
-84.6508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5098
eV
DOS at Fermi level
1.7375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11054_spg164

Decomposition

Y3TmP4 YTm3P4

Computed at

2025-03-02 01:08:01

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: agm074299533).

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 agm074299533
data_agm074299533
_cell_length_a     6.89564
_cell_length_b     6.89564
_cell_length_c     6.89580
_cell_angle_alpha  80.41041
_cell_angle_beta   99.58959
_cell_angle_gamma  60.01340
_cell_volume       267.78247
_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
  Y1 Y 0.53457 0.53457 0.00000 1.00000
  Y2 Y 0.86805 0.86805 0.00000 1.00000
  Y3 Y 0.03394 0.03394 0.50000 1.00000
  Tm1 Tm 0.20065 0.20065 0.00000 1.00000
  Tm2 Tm 0.36801 0.36801 0.50000 1.00000
  Tm3 Tm 0.70124 0.70124 0.50000 1.00000
  P1 P 0.45050 0.95395 0.74843 1.00000
  P2 P 0.95395 0.45050 0.25157 1.00000
  P3 P 0.28727 0.78386 0.25153 1.00000
  P4 P 0.78386 0.28727 0.74847 1.00000
  P5 P 0.61352 0.11737 0.25126 1.00000
  P6 P 0.11737 0.61352 0.74874 1.00000
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