Pm5(Y3Sc)2

Alexandria ALEX

Alex-ID: agm005649226 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pm5(Y3Sc)2

Alex-ID

agm005649226

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

847.60

Å³

晶胞参数 a

3.5340

晶胞参数 b

10.7146

晶胞参数 c

22.3848

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pm5(Y3Sc)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.1417

eV/atom

形成能

0.1350

eV/atom

校正后总能量

-146.8798

原始总能量

-146.8797

电子结构

间接带隙

0.0000

直接带隙

0.0046

费米能级态密度

39.4261

总磁矩

0.0003

μB

其他信息

原型 ID

A2B5C6_66_spg55

分解产物

Pm5Y PmY2 Sc

计算时间

2023-06-20 19:59:45.081957

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: agm005649226).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005649226
data_agm005649226
_cell_length_a     3.53397
_cell_length_b     10.71458
_cell_length_c     22.38481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       847.60070
_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 0.33386 0.48997 1.00000
  Pm2 Pm 0.50000 0.66614 0.51003 1.00000
  Pm3 Pm 0.50000 0.83386 0.01003 1.00000
  Pm4 Pm 0.50000 0.16614 0.98997 1.00000
  Pm5 Pm 0.50000 0.58612 0.25147 1.00000
  Pm6 Pm 0.50000 0.41388 0.74853 1.00000
  Pm7 Pm 0.50000 0.08612 0.24853 1.00000
  Pm8 Pm 0.50000 0.91388 0.75147 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.13694 0.38231 1.00000
  Y2 Y 0.00000 0.86306 0.61769 1.00000
  Y3 Y 0.00000 0.63694 0.11769 1.00000
  Y4 Y 0.00000 0.36306 0.88231 1.00000
  Y5 Y 0.50000 0.33436 0.13987 1.00000
  Y6 Y 0.50000 0.66564 0.86013 1.00000
  Y7 Y 0.50000 0.83436 0.36013 1.00000
  Y8 Y 0.50000 0.16564 0.63987 1.00000
  Y9 Y 0.00000 0.53392 0.38728 1.00000
  Y10 Y 0.00000 0.46608 0.61272 1.00000
  Y11 Y 0.00000 0.03392 0.11272 1.00000
  Y12 Y 0.00000 0.96608 0.88728 1.00000
  Sc1 Sc 0.00000 0.33602 0.27086 1.00000
  Sc2 Sc 0.00000 0.66398 0.72914 1.00000
  Sc3 Sc 0.00000 0.83602 0.22914 1.00000
  Sc4 Sc 0.00000 0.16398 0.77086 1.00000

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