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KHfPCO7

Alexandria ALEX

Alex-ID: agm011368680 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
KHfPCO7
Alex-ID
agm011368680
元素数
5
位点数
22
空间群
Pmmn (#59)
晶系
orthorhombic
体积
372.63
ų
晶胞参数 a
5.7404
Å
晶胞参数 b
6.6621
Å
晶胞参数 c
9.7437
Å
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
KHfPCO7
K
2.00 · 9.1%
Hf
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0105
eV/atom
形成能
-2.8543
eV/atom
校正后总能量
-183.5873
eV
原始总能量
-173.7552
eV

电子结构

间接带隙
4.9832
eV
直接带隙
4.9860
eV
费米能级态密度
0.0000
总磁矩
0.0402
μB

其他信息

原型 ID

ABCDE7_6_spg11

分解产物

K4Hf3(CO4)4 KHf2(PO4)3 K2CO3 CO2

计算时间

2024-04-06 21:18:25

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: agm011368680).

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 agm011368680
data_agm011368680
_cell_length_a     5.74036
_cell_length_b     6.66214
_cell_length_c     9.74374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.63093
_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
  K1 K 0.00000 0.50000 0.06820 1.00000
  K2 K 0.50000 0.00000 0.93180 1.00000
  Hf1 Hf 0.50000 0.50000 0.65501 1.00000
  Hf2 Hf 0.00000 0.00000 0.34499 1.00000
  P1 P 0.50000 0.00000 0.56102 1.00000
  P2 P 0.00000 0.50000 0.43898 1.00000
  C1 C 0.50000 0.50000 0.91984 1.00000
  C2 C 0.00000 0.00000 0.08016 1.00000
  O1 O 0.00000 0.00000 0.95216 1.00000
  O2 O 0.30716 0.50000 0.84317 1.00000
  O3 O 0.69284 0.50000 0.84317 1.00000
  O4 O 0.50000 0.81269 0.65417 1.00000
  O5 O 0.50000 0.18731 0.65417 1.00000
  O6 O 0.21888 0.50000 0.53086 1.00000
  O7 O 0.71888 0.00000 0.46914 1.00000
  O8 O 0.78112 0.50000 0.53086 1.00000
  O9 O 0.28112 0.00000 0.46914 1.00000
  O10 O 0.00000 0.68731 0.34583 1.00000
  O11 O 0.00000 0.31269 0.34583 1.00000
  O12 O 0.80716 0.00000 0.15683 1.00000
  O13 O 0.19284 0.00000 0.15683 1.00000
  O14 O 0.50000 0.50000 0.04784 1.00000
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