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PmDy2(TmAs2)3

Alexandria ALEX

Alex-ID: agm034979945 · Space group: C2/m (#12)

Basic Information

Formula
PmDy2(TmAs2)3
Alex-ID
agm034979945
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.80
ų
Cell a
9.1890
Å
Cell b
9.1890
Å
Cell c
8.2227
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2(TmAs2)3
Pm
1.00 · 8.3%
Dy
2.00 · 16.7%
Tm
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.5145
eV/atom
Corrected total energy
-73.4436
eV
Raw total energy
-73.4436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
1.2869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

DyTm3As4 DyTmAs2 PmAs

Computed at

2025-02-04 07:43:11

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: agm034979945).

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 agm034979945
data_agm034979945
_cell_length_a     9.18904
_cell_length_b     9.18904
_cell_length_c     8.22272
_cell_angle_alpha  77.08974
_cell_angle_beta   102.91026
_cell_angle_gamma  154.13736
_cell_volume       294.80464
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.16734 0.83266 0.33412 1.00000
  Dy2 Dy 0.83266 0.16734 0.66588 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.16627 0.83373 0.83259 1.00000
  Tm3 Tm 0.83373 0.16627 0.16741 1.00000
  As1 As 0.66945 0.33055 0.08246 1.00000
  As2 As 0.33417 0.66583 0.41489 1.00000
  As3 As 0.33055 0.66945 0.91754 1.00000
  As4 As 0.00043 0.99957 0.74267 1.00000
  As5 As 0.99957 0.00043 0.25733 1.00000
  As6 As 0.66583 0.33417 0.58511 1.00000
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