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Y8P14Ir17

Alexandria ALEX

Alex-ID: agm017265703 · 空间群: I4cm (#108)

Alexandria Database API

基础信息

化学式
Y8P14Ir17
Alex-ID
agm017265703
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,270.60
ų
晶胞参数 a
12.6920
Å
晶胞参数 b
12.6920
Å
晶胞参数 c
12.6920
Å
α 角
126.75
°
β 角
126.75
°
γ 角
78.67
°

组成

元素组成（原子分数）
组成信息
化学式
Y8P14Ir17
Y
16.00 · 20.5%
P
28.00 · 35.9%
Ir
34.00 · 43.6%

能量与稳定性

凸包上方能量
0.0207
eV/atom
形成能
-0.9711
eV/atom
校正后总能量
-631.9057
eV
原始总能量
-631.9057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
24.1935
总磁矩
0.0000
μB

其他信息

原型 ID

A8B14C17_0_spg108

分解产物

Y14(P8Ir11)3 Y3(PIr)4 P2Ir

计算时间

2025-01-19 04:19:15

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017265703).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm017265703
data_agm017265703
_cell_length_a     12.69195
_cell_length_b     12.69195
_cell_length_c     12.69195
_cell_angle_alpha  126.74519
_cell_angle_beta   126.74519
_cell_angle_gamma  78.66678
_cell_volume       1270.59583
_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 0.04298 0.54298 0.93656 1.00000
  Y2 Y 0.60642 0.10642 0.06344 1.00000
  Y3 Y 0.10642 0.04298 0.50000 1.00000
  Y4 Y 0.54298 0.60642 0.50000 1.00000
  Y5 Y 0.83093 0.83093 0.00000 1.00000
  Y6 Y 0.33093 0.33093 0.00000 1.00000
  Y7 Y 0.32183 0.82183 0.50000 1.00000
  Y8 Y 0.82183 0.32183 0.50000 1.00000
  Y9 Y 0.58869 0.81848 0.25960 1.00000
  Y10 Y 0.55888 0.32909 0.74040 1.00000
  Y11 Y 0.32909 0.58869 0.77020 1.00000
  Y12 Y 0.08869 0.82909 0.77020 1.00000
  Y13 Y 0.81848 0.55888 0.22980 1.00000
  Y14 Y 0.05888 0.31848 0.22980 1.00000
  Y15 Y 0.82909 0.05888 0.74040 1.00000
  Y16 Y 0.31848 0.08869 0.25960 1.00000
  P1 P 0.01500 0.74914 0.22555 1.00000
  P2 P 0.52359 0.78945 0.77445 1.00000
  P3 P 0.78945 0.01500 0.26586 1.00000
  P4 P 0.51500 0.28945 0.26586 1.00000
  P5 P 0.74914 0.52359 0.73414 1.00000
  P6 P 0.02359 0.24914 0.73414 1.00000
  P7 P 0.28945 0.02359 0.77445 1.00000
  P8 P 0.24914 0.51500 0.22555 1.00000
  P9 P 0.10521 0.04877 0.26686 1.00000
  P10 P 0.78191 0.83835 0.73314 1.00000
  P11 P 0.83835 0.10521 0.05644 1.00000
  P12 P 0.60521 0.33835 0.05644 1.00000
  P13 P 0.04877 0.78191 0.94356 1.00000
  P14 P 0.28191 0.54877 0.94356 1.00000
  P15 P 0.33835 0.28191 0.73314 1.00000
  P16 P 0.54877 0.60521 0.26686 1.00000
  P17 P 0.62465 0.62465 0.00000 1.00000
  P18 P 0.12465 0.12465 0.00000 1.00000
  P19 P 0.55367 0.05367 0.66728 1.00000
  P20 P 0.38638 0.88638 0.33272 1.00000
  P21 P 0.88638 0.55367 0.50000 1.00000
  P22 P 0.05367 0.38638 0.50000 1.00000
  P23 P 0.12555 0.62555 0.50000 1.00000
  P24 P 0.62555 0.12555 0.50000 1.00000
  P25 P 0.86461 0.36461 0.97646 1.00000
  P26 P 0.38815 0.88815 0.02354 1.00000
  P27 P 0.88815 0.86461 0.50000 1.00000
  P28 P 0.36461 0.38815 0.50000 1.00000
  Ir1 Ir 0.93800 0.14426 0.31271 1.00000
  Ir2 Ir 0.83155 0.62529 0.68729 1.00000
  Ir3 Ir 0.62529 0.93800 0.79373 1.00000
  Ir4 Ir 0.43800 0.12529 0.79373 1.00000
  Ir5 Ir 0.14426 0.83155 0.20627 1.00000
  Ir6 Ir 0.33155 0.64426 0.20627 1.00000
  Ir7 Ir 0.12529 0.33155 0.68729 1.00000
  Ir8 Ir 0.64426 0.43800 0.31271 1.00000
  Ir9 Ir 0.81187 0.31187 0.73433 1.00000
  Ir10 Ir 0.57754 0.07754 0.26567 1.00000
  Ir11 Ir 0.07754 0.81187 0.50000 1.00000
  Ir12 Ir 0.31187 0.57754 0.50000 1.00000
  Ir13 Ir 0.07826 0.57826 0.73625 1.00000
  Ir14 Ir 0.84201 0.34201 0.26375 1.00000
  Ir15 Ir 0.34201 0.07826 0.50000 1.00000
  Ir16 Ir 0.57826 0.84201 0.50000 1.00000
  Ir17 Ir 0.72822 0.22822 0.93895 1.00000
  Ir18 Ir 0.28927 0.78927 0.06105 1.00000
  Ir19 Ir 0.78927 0.72822 0.50000 1.00000
  Ir20 Ir 0.22822 0.28927 0.50000 1.00000
  Ir21 Ir 0.83418 0.81584 0.24842 1.00000
  Ir22 Ir 0.56742 0.58576 0.75158 1.00000
  Ir23 Ir 0.58576 0.83418 0.01834 1.00000
  Ir24 Ir 0.33418 0.08576 0.01834 1.00000
  Ir25 Ir 0.81584 0.56742 0.98166 1.00000
  Ir26 Ir 0.06742 0.31584 0.98166 1.00000
  Ir27 Ir 0.08576 0.06742 0.75158 1.00000
  Ir28 Ir 0.31584 0.33418 0.24842 1.00000
  Ir29 Ir 0.33030 0.83030 0.76698 1.00000
  Ir30 Ir 0.06332 0.56332 0.23302 1.00000
  Ir31 Ir 0.56332 0.33030 0.50000 1.00000
  Ir32 Ir 0.83030 0.06332 0.50000 1.00000
  Ir33 Ir 0.99485 0.99485 0.00000 1.00000
  Ir34 Ir 0.49485 0.49485 0.00000 1.00000
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