KCa3MnFe(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010374576 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KCa3MnFe(Ge2O7)2

Alex-ID

agm010374576

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

362.52

Å³

晶胞参数 a

5.3720

晶胞参数 b

8.0742

晶胞参数 c

8.3839

α 角

92.17

β 角

93.80

γ 角

90.94

组成

元素组成（原子分数）

组成信息

化学式

KCa3MnFe(Ge2O7)2

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0402

eV/atom

形成能

-2.4788

eV/atom

校正后总能量

-172.1151

原始总能量

-157.8692

电子结构

间接带隙

2.2292

直接带隙

2.2292

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCD3E4F14_3_spg1

分解产物

K4Ca(GeO3)3 K2Ca2(GeO3)3 K4Ge9O20 CaMnGeO4 Ca3Fe2(GeO4)3

计算时间

2024-08-24 23:52:01.982436

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: agm010374576).

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 agm010374576
data_agm010374576
_cell_length_a     5.37200
_cell_length_b     8.07416
_cell_length_c     8.38387
_cell_angle_alpha  92.17421
_cell_angle_beta   93.80380
_cell_angle_gamma  90.94300
_cell_volume       362.51725
_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 0.48571 0.17837 0.33403 1.00000
  Ca1 Ca 0.46999 0.65782 0.19144 1.00000
  Ca2 Ca 0.52554 0.83823 0.64010 1.00000
  Ca3 Ca 0.53399 0.38116 0.81071 1.00000
  Mn1 Mn 0.00742 0.50249 0.50041 1.00000
  Fe1 Fe 0.97145 0.97212 0.01115 1.00000
  Ge1 Ge 0.01649 0.37151 0.12116 1.00000
  Ge2 Ge 0.94294 0.84858 0.36361 1.00000
  Ge3 Ge 0.07407 0.63997 0.84896 1.00000
  Ge4 Ge 0.97983 0.13525 0.66073 1.00000
  O1 O 0.69849 0.40668 0.09085 1.00000
  O2 O 0.26539 0.83856 0.37596 1.00000
  O3 O 0.75448 0.65276 0.81236 1.00000
  O4 O 0.30299 0.13586 0.67636 1.00000
  O5 O 0.18214 0.46197 0.29283 1.00000
  O6 O 0.78225 0.87778 0.17216 1.00000
  O7 O 0.25498 0.60899 0.68116 1.00000
  O8 O 0.81555 0.04022 0.81533 1.00000
  O9 O 0.83495 0.32686 0.62877 1.00000
  O10 O 0.21663 0.80737 0.97110 1.00000
  O11 O 0.75720 0.68099 0.42781 1.00000
  O12 O 0.11110 0.16307 0.11556 1.00000
  O13 O 0.83215 0.00914 0.49501 1.00000
  O14 O 0.18428 0.46423 0.96244 1.00000

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