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PmY14In

Alexandria ALEX

Alex-ID: agm005797005 · Space group: Amm2 (#38)

Basic Information

Formula
PmY14In
Alex-ID
agm005797005
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
510.69
ų
Cell a
6.9569
Å
Cell b
6.9569
Å
Cell c
10.9315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY14In
Pm
1.00 · 6.3%
Y
14.00 · 87.5%
In
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-98.4005
eV
Raw total energy
-98.4005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
24.7066
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

ABC14_10_spg38

Decomposition

PmY8 Y2In Y

Computed at

2023-07-19 06:25:25.261685

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: agm005797005).

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 agm005797005
data_agm005797005
_cell_length_a     6.95691
_cell_length_b     6.95691
_cell_length_c     10.93148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.14688
_cell_volume       510.68834
_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 0.38862 0.61138 0.00000 1.00000
  Y1 Y 0.36558 0.63442 0.50000 1.00000
  Y2 Y 0.81517 0.18483 0.50000 1.00000
  Y3 Y 0.86313 0.54911 0.00000 1.00000
  Y4 Y 0.89463 0.70438 0.50000 1.00000
  Y5 Y 0.45089 0.13687 0.00000 1.00000
  Y6 Y 0.29562 0.10537 0.50000 1.00000
  Y7 Y 0.66571 0.91915 0.75713 1.00000
  Y8 Y 0.66571 0.91915 0.24287 1.00000
  Y9 Y 0.08085 0.33429 0.75713 1.00000
  Y10 Y 0.08085 0.33429 0.24287 1.00000
  Y11 Y 0.15442 0.84558 0.77904 1.00000
  Y12 Y 0.15442 0.84558 0.22096 1.00000
  Y13 Y 0.59332 0.40668 0.72496 1.00000
  Y14 Y 0.59332 0.40668 0.27504 1.00000
  In1 In 0.93777 0.06223 0.00000 1.00000
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