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PrY2(TmAs2)3

Alexandria ALEX

Alex-ID: agm032160826 · Space group: C2/m (#12)

Basic Information

Formula
PrY2(TmAs2)3
Alex-ID
agm032160826
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.01
ų
Cell a
9.2228
Å
Cell b
9.2228
Å
Cell c
8.2524
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2(TmAs2)3
Pr
1.00 · 8.3%
Y
2.00 · 16.7%
Tm
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.5117
eV/atom
Corrected total energy
-77.1617
eV
Raw total energy
-77.1617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
1.2417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y3TmAs4 YTm3As4 PrAs

Computed at

2025-03-02 06:38:05

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: agm032160826).

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 agm032160826
data_agm032160826
_cell_length_a     9.22284
_cell_length_b     9.22284
_cell_length_c     8.25237
_cell_angle_alpha  77.08199
_cell_angle_beta   102.91801
_cell_angle_gamma  154.13985
_cell_volume       298.01214
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.83237 0.16763 0.16557 1.00000
  Y2 Y 0.16763 0.83237 0.83443 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83383 0.16617 0.66798 1.00000
  Tm3 Tm 0.16617 0.83383 0.33202 1.00000
  As1 As 0.32948 0.67052 0.41754 1.00000
  As2 As 0.66570 0.33430 0.08529 1.00000
  As3 As 0.67052 0.32948 0.58246 1.00000
  As4 As 0.99954 0.00046 0.76027 1.00000
  As5 As 0.00046 0.99954 0.23973 1.00000
  As6 As 0.33430 0.66570 0.91471 1.00000
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