Ba2Ho2Ti2Mn(Ge4O13)2

Alexandria ALEX

Alex-ID: agm010332291 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ba2Ho2Ti2Mn(Ge4O13)2

Alex-ID

agm010332291

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

631.18

Å³

晶胞参数 a

7.5652

晶胞参数 b

7.5652

晶胞参数 c

11.7428

α 角

75.77

β 角

104.23

γ 角

95.07

组成

元素组成（原子分数）

组成信息

化学式

Ba2Ho2Ti2Mn(Ge4O13)2

2.00 · 4.9%

1.00 · 2.4%

8.00 · 19.5%

26.00 · 63.4%

能量与稳定性

凸包上方能量

0.0285

eV/atom

形成能

-2.7082

eV/atom

校正后总能量

-314.8511

原始总能量

-294.9107

电子结构

间接带隙

1.9083

直接带隙

1.9083

费米能级态密度

0.0000

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C2D2E8F26_0_spg5

分解产物

BaHo4Ge5O17 BaGe4O9 Ba4Ti13O30 Ho2Ti2GeO9 TiMnO3

计算时间

2024-12-11 15:24:06

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: agm010332291).

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 agm010332291
data_agm010332291
_cell_length_a     7.56521
_cell_length_b     7.56521
_cell_length_c     11.74278
_cell_angle_alpha  75.76986
_cell_angle_beta   104.23014
_cell_angle_gamma  95.07207
_cell_volume       631.17738
_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
  Ba1 Ba 0.99256 0.49839 0.99904 1.00000
  Ba2 Ba 0.49839 0.99256 0.00096 1.00000
  Ho1 Ho 0.20304 0.79748 0.45486 1.00000
  Ho2 Ho 0.79748 0.20304 0.54514 1.00000
  Ti1 Ti 0.04316 0.94880 0.12830 1.00000
  Ti2 Ti 0.94880 0.04316 0.87170 1.00000
  Mn1 Mn 0.37736 0.37736 0.50000 1.00000
  Ge1 Ge 0.80488 0.19471 0.25031 1.00000
  Ge2 Ge 0.19471 0.80488 0.74969 1.00000
  Ge3 Ge 0.36947 0.62402 0.23247 1.00000
  Ge4 Ge 0.62402 0.36947 0.76753 1.00000
  Ge5 Ge 0.80850 0.59153 0.28924 1.00000
  Ge6 Ge 0.39961 0.19126 0.27815 1.00000
  Ge7 Ge 0.19126 0.39961 0.72185 1.00000
  Ge8 Ge 0.59153 0.80850 0.71076 1.00000
  O1 O 0.87068 0.87068 0.00000 1.00000
  O2 O 0.12190 0.12190 0.00000 1.00000
  O3 O 0.88435 0.11005 0.40231 1.00000
  O4 O 0.11005 0.88435 0.59769 1.00000
  O5 O 0.22525 0.77536 0.11850 1.00000
  O6 O 0.77536 0.22525 0.88150 1.00000
  O7 O 0.81878 0.47875 0.43607 1.00000
  O8 O 0.49853 0.21262 0.42514 1.00000
  O9 O 0.21262 0.49853 0.57486 1.00000
  O10 O 0.47875 0.81878 0.56393 1.00000
  O11 O 0.84040 0.43911 0.19882 1.00000
  O12 O 0.56022 0.15141 0.19911 1.00000
  O13 O 0.15141 0.56022 0.80089 1.00000
  O14 O 0.43911 0.84040 0.80118 1.00000
  O15 O 0.29970 0.40668 0.19239 1.00000
  O16 O 0.59137 0.69229 0.20500 1.00000
  O17 O 0.69229 0.59137 0.79500 1.00000
  O18 O 0.40668 0.29970 0.80761 1.00000
  O19 O 0.97468 0.76791 0.27479 1.00000
  O20 O 0.23217 0.01695 0.27805 1.00000
  O21 O 0.01695 0.23217 0.72195 1.00000
  O22 O 0.76791 0.97468 0.72521 1.00000
  O23 O 0.34735 0.61828 0.37560 1.00000
  O24 O 0.61828 0.34735 0.62440 1.00000
  O25 O 0.87904 0.12281 0.13936 1.00000
  O26 O 0.12281 0.87904 0.86064 1.00000

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