K2Zr3Mn(PO4)6

Alexandria ALEX

Alex-ID: agm010945587 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2Zr3Mn(PO4)6

Alex-ID

agm010945587

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

540.50

Å³

晶胞参数 a

9.0966

晶胞参数 b

8.5386

晶胞参数 c

8.5293

α 角

72.11

β 角

106.09

γ 角

119.87

组成

元素组成（原子分数）

组成信息

化学式

K2Zr3Mn(PO4)6

2.00 · 5.6%

3.00 · 8.3%

1.00 · 2.8%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.4415

eV/atom

形成能

-2.5583

eV/atom

校正后总能量

-280.5722

原始总能量

-262.0364

电子结构

间接带隙

1.7229

直接带隙

1.7525

费米能级态密度

0.0000

总磁矩

4.9999

μB

其他信息

原型 ID

AB2C3D6E24_20_spg1

分解产物

KMnP2O7 KZr2(PO4)3 MnPO4 ZrP2O7 KO12

计算时间

2024-10-01 19:50:13.072498

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: agm010945587).

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 agm010945587
data_agm010945587
_cell_length_a     9.09658
_cell_length_b     8.53862
_cell_length_c     8.52935
_cell_angle_alpha  72.10671
_cell_angle_beta   106.08642
_cell_angle_gamma  119.86642
_cell_volume       540.50229
_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 0.08770 0.03997 0.02797 1.00000
  K2 K 0.35478 0.30594 0.48384 1.00000
  Zr1 Zr 0.31297 0.65280 0.08653 1.00000
  Zr2 Zr 0.65406 0.36426 0.92754 1.00000
  Zr3 Zr 0.88186 0.09501 0.54242 1.00000
  Mn1 Mn 0.14846 0.71808 0.40506 1.00000
  P1 P 0.51087 0.11766 0.30011 1.00000
  P2 P 0.33123 0.52564 0.79482 1.00000
  P3 P 0.01145 0.74119 0.74348 1.00000
  P4 P 0.97092 0.26906 0.22398 1.00000
  P5 P 0.64196 0.50842 0.18180 1.00000
  P6 P 0.55943 0.91151 0.78151 1.00000
  O1 O 0.63314 0.03383 0.40413 1.00000
  O2 O 0.33476 0.02607 0.35137 1.00000
  O3 O 0.00157 0.93024 0.68249 1.00000
  O4 O 0.80194 0.68195 0.25352 1.00000
  O5 O 0.30527 0.70823 0.27725 1.00000
  O6 O 0.45241 0.43926 0.81274 1.00000
  O7 O 0.15142 0.75376 0.90103 1.00000
  O8 O 0.47429 0.05055 0.68491 1.00000
  O9 O 0.04645 0.69415 0.60582 1.00000
  O10 O 0.05638 0.28602 0.69512 1.00000
  O11 O 0.53734 0.85532 0.96254 1.00000
  O12 O 0.83433 0.59519 0.80236 1.00000
  O13 O 0.14103 0.36653 0.15321 1.00000
  O14 O 0.49611 0.14755 0.10836 1.00000
  O15 O 0.95620 0.70172 0.20196 1.00000
  O16 O 0.97521 0.35093 0.36672 1.00000
  O17 O 0.83188 0.27873 0.07644 1.00000
  O18 O 0.48796 0.53647 0.18929 1.00000
  O19 O 0.58516 0.21819 0.75104 1.00000
  O20 O 0.19557 0.46107 0.62221 1.00000
  O21 O 0.43906 0.74514 0.68604 1.00000
  O22 O 0.61528 0.32651 0.33956 1.00000
  O23 O 0.93881 0.07004 0.32094 1.00000
  O24 O 0.74274 0.99301 0.75191 1.00000

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