Na4Ca2HfP4

Alexandria ALEX

Alex-ID: agm020127870 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Na4Ca2HfP4

Alex-ID

agm020127870

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

551.64

Å³

晶胞参数 a

9.4057

晶胞参数 b

9.4057

晶胞参数 c

7.2329

α 角

88.89

β 角

91.11

γ 角

59.63

组成

元素组成（原子分数）

组成信息

化学式

Na4Ca2HfP4

8.00 · 36.4%

4.00 · 18.2%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0044

eV/atom

形成能

-0.7973

eV/atom

校正后总能量

-99.2876

原始总能量

-99.2876

电子结构

间接带隙

1.6843

直接带隙

1.9230

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4_82_spg1

分解产物

NaCaP CaHfP2 Na3P

计算时间

2025-01-26 08:26:49

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: agm020127870).

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 agm020127870
data_agm020127870
_cell_length_a     9.40571
_cell_length_b     9.40571
_cell_length_c     7.23291
_cell_angle_alpha  88.88518
_cell_angle_beta   91.11482
_cell_angle_gamma  59.62847
_cell_volume       551.64011
_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
  Na1 Na 0.53106 0.92923 0.38474 1.00000
  Na2 Na 0.07077 0.46894 0.88474 1.00000
  Na3 Na 0.13295 0.72474 0.19497 1.00000
  Na4 Na 0.72512 0.12942 0.24610 1.00000
  Na5 Na 0.14252 0.13411 0.22094 1.00000
  Na6 Na 0.87058 0.27488 0.74610 1.00000
  Na7 Na 0.27526 0.86705 0.69497 1.00000
  Na8 Na 0.86589 0.85748 0.72094 1.00000
  Ca1 Ca 0.93358 0.53284 0.39593 1.00000
  Ca2 Ca 0.52432 0.53401 0.38338 1.00000
  Ca3 Ca 0.46716 0.06642 0.89593 1.00000
  Ca4 Ca 0.46599 0.47568 0.88338 1.00000
  Hf1 Hf 0.33652 0.33025 0.49662 1.00000
  Hf2 Hf 0.66975 0.66348 0.99662 1.00000
  P1 P 0.34749 0.33373 0.15178 1.00000
  P2 P 0.66627 0.65251 0.65178 1.00000
  P3 P 0.80178 0.37943 0.13474 1.00000
  P4 P 0.37617 0.80732 0.09039 1.00000
  P5 P 0.80366 0.81505 0.11002 1.00000
  P6 P 0.19268 0.62383 0.59039 1.00000
  P7 P 0.62057 0.19822 0.63474 1.00000
  P8 P 0.18495 0.19634 0.61002 1.00000

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