Hf5Np5(Co2Ge5)4

Alexandria ALEX

Alex-ID: agm020162437 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Hf5Np5(Co2Ge5)4

Alex-ID

agm020162437

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

644.07

Å³

晶胞参数 a

12.5316

晶胞参数 b

12.5316

晶胞参数 c

4.1014

α 角

90.00

β 角

90.00

γ 角

89.65

组成

元素组成（原子分数）

组成信息

化学式

Hf5Np5(Co2Ge5)4

5.00 · 13.2%

8.00 · 21.1%

20.00 · 52.6%

能量与稳定性

凸包上方能量

0.0028

eV/atom

形成能

-0.4198

eV/atom

校正后总能量

-279.7597

原始总能量

-279.7597

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

56.3244

总磁矩

18.0576

μB

其他信息

原型 ID

A5B5C8D20_0_spg38

分解产物

Np3Co2Ge7 Hf4Co7Ge6 NpGe3 HfCoGe

计算时间

2025-02-19 05:08:41

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: agm020162437).

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 agm020162437
data_agm020162437
_cell_length_a     12.53162
_cell_length_b     12.53162
_cell_length_c     4.10137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.65333
_cell_volume       644.07337
_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
  Hf1 Hf 0.82363 0.82363 0.00000 1.00000
  Hf2 Hf 0.17548 0.17548 0.00000 1.00000
  Hf3 Hf 0.67597 0.32536 0.00000 1.00000
  Hf4 Hf 0.32536 0.67597 0.00000 1.00000
  Hf5 Hf 0.60926 0.60926 0.00000 1.00000
  Np1 Np 0.38858 0.38858 0.00000 1.00000
  Np2 Np 0.88843 0.11197 0.00000 1.00000
  Np3 Np 0.11197 0.88843 0.00000 1.00000
  Np4 Np 0.50065 0.99931 0.50000 1.00000
  Np5 Np 0.99931 0.50065 0.50000 1.00000
  Co1 Co 0.47348 0.75157 0.50000 1.00000
  Co2 Co 0.53088 0.24604 0.50000 1.00000
  Co3 Co 0.03027 0.25686 0.50000 1.00000
  Co4 Co 0.96789 0.74297 0.50000 1.00000
  Co5 Co 0.25686 0.03027 0.50000 1.00000
  Co6 Co 0.74297 0.96789 0.50000 1.00000
  Co7 Co 0.75157 0.47348 0.50000 1.00000
  Co8 Co 0.24604 0.53088 0.50000 1.00000
  Ge1 Ge 0.92888 0.92888 0.50000 1.00000
  Ge2 Ge 0.07091 0.07091 0.50000 1.00000
  Ge3 Ge 0.57045 0.43124 0.50000 1.00000
  Ge4 Ge 0.43124 0.57045 0.50000 1.00000
  Ge5 Ge 0.30148 0.84342 0.50000 1.00000
  Ge6 Ge 0.70091 0.15563 0.50000 1.00000
  Ge7 Ge 0.20085 0.34501 0.50000 1.00000
  Ge8 Ge 0.79701 0.65452 0.50000 1.00000
  Ge9 Ge 0.34501 0.20085 0.50000 1.00000
  Ge10 Ge 0.65452 0.79701 0.50000 1.00000
  Ge11 Ge 0.84342 0.30148 0.50000 1.00000
  Ge12 Ge 0.15563 0.70091 0.50000 1.00000
  Ge13 Ge 0.49426 0.83134 0.00000 1.00000
  Ge14 Ge 0.50947 0.16600 0.00000 1.00000
  Ge15 Ge 0.00784 0.33530 0.00000 1.00000
  Ge16 Ge 0.99180 0.66567 0.00000 1.00000
  Ge17 Ge 0.33530 0.00784 0.00000 1.00000
  Ge18 Ge 0.66567 0.99180 0.00000 1.00000
  Ge19 Ge 0.83134 0.49426 0.00000 1.00000
  Ge20 Ge 0.16600 0.50947 0.00000 1.00000

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