Ca4PrY3Hf2(NiO5)4

Alexandria ALEX

Alex-ID: agm010343958 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Ca4PrY3Hf2(NiO5)4

Alex-ID

agm010343958

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

447.09

Å³

晶胞参数 a

14.8808

晶胞参数 b

14.8808

晶胞参数 c

5.5294

α 角

90.00

β 角

90.00

γ 角

158.58

组成

元素组成（原子分数）

组成信息

化学式

Ca4PrY3Hf2(NiO5)4

4.00 · 11.8%

1.00 · 2.9%

3.00 · 8.8%

2.00 · 5.9%

4.00 · 11.8%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.1611

eV/atom

形成能

-2.7528

eV/atom

校正后总能量

-267.9846

原始总能量

-245.2828

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

19.7982

总磁矩

4.0558

μB

其他信息

原型 ID

AB2C3D4E4F20_0_spg38

分解产物

YO2 PrO2 CaHfO3 CaO NiO

计算时间

2024-07-12 06:42:10.296670

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: agm010343958).

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 agm010343958
data_agm010343958
_cell_length_a     14.88084
_cell_length_b     14.88084
_cell_length_c     5.52943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.58381
_cell_volume       447.08940
_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
  Ca1 Ca 0.06709 0.93291 0.50000 1.00000
  Ca2 Ca 0.56415 0.43585 0.00000 1.00000
  Ca3 Ca 0.40416 0.59584 0.00000 1.00000
  Ca4 Ca 0.90417 0.09583 0.50000 1.00000
  Pr1 Pr 0.70639 0.29361 0.00000 1.00000
  Y1 Y 0.20802 0.79198 0.50000 1.00000
  Y2 Y 0.79021 0.20979 0.50000 1.00000
  Y3 Y 0.29020 0.70980 0.00000 1.00000
  Hf1 Hf 0.49673 0.50327 0.50000 1.00000
  Hf2 Hf 0.99686 0.00314 0.00000 1.00000
  Ni1 Ni 0.13875 0.86125 0.00000 1.00000
  Ni2 Ni 0.63879 0.36121 0.50000 1.00000
  Ni3 Ni 0.35979 0.64021 0.50000 1.00000
  Ni4 Ni 0.86001 0.13999 0.00000 1.00000
  O1 O 0.49740 0.99376 0.74559 1.00000
  O2 O 0.00624 0.50260 0.25441 1.00000
  O3 O 0.00624 0.50260 0.74559 1.00000
  O4 O 0.49740 0.99376 0.25441 1.00000
  O5 O 0.39591 0.09279 0.74426 1.00000
  O6 O 0.90721 0.60409 0.25574 1.00000
  O7 O 0.90721 0.60409 0.74426 1.00000
  O8 O 0.39591 0.09279 0.25574 1.00000
  O9 O 0.10199 0.39763 0.75018 1.00000
  O10 O 0.60237 0.89801 0.24982 1.00000
  O11 O 0.60237 0.89801 0.75018 1.00000
  O12 O 0.10199 0.39763 0.24982 1.00000
  O13 O 0.07516 0.92484 0.00000 1.00000
  O14 O 0.57525 0.42475 0.50000 1.00000
  O15 O 0.42809 0.57191 0.50000 1.00000
  O16 O 0.92820 0.07180 0.00000 1.00000
  O17 O 0.26183 0.23888 0.75023 1.00000
  O18 O 0.76112 0.73817 0.24977 1.00000
  O19 O 0.26183 0.23888 0.24977 1.00000
  O20 O 0.76112 0.73817 0.75023 1.00000

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