Ca13Zr8Mn4Ru4O37

Alexandria ALEX

Alex-ID: agm010688764 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca13Zr8Mn4Ru4O37

Alex-ID

agm010688764

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

893.96

Å³

晶胞参数 a

5.4191

晶胞参数 b

12.8846

晶胞参数 c

13.4182

α 角

86.02

β 角

101.76

γ 角

102.85

组成

元素组成（原子分数）

组成信息

化学式

Ca13Zr8Mn4Ru4O37

13.00 · 19.7%

8.00 · 12.1%

4.00 · 6.1%

37.00 · 56.1%

能量与稳定性

凸包上方能量

0.2276

eV/atom

形成能

-2.8867

eV/atom

校正后总能量

-542.1688

原始总能量

-509.4607

电子结构

间接带隙

0.3011

直接带隙

0.3035

费米能级态密度

4.8256

总磁矩

19.9126

μB

其他信息

原型 ID

A4B4C8D13E37_0_spg87

分解产物

Ca2ZrO4 CaRuO3 CaZrO3 CaMn2O4 Ru

计算时间

2024-07-05 01:36:05.461697

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: agm010688764).

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 agm010688764
data_agm010688764
_cell_length_a     5.41911
_cell_length_b     12.88464
_cell_length_c     13.41822
_cell_angle_alpha  86.02262
_cell_angle_beta   101.76381
_cell_angle_gamma  102.85193
_cell_volume       893.96361
_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
  Ca1 Ca 0.21094 0.17007 0.27998 1.00000
  Ca2 Ca 0.00322 0.37628 0.55139 1.00000
  Ca3 Ca 0.65038 0.16311 0.10447 1.00000
  Ca4 Ca 0.56621 0.56871 0.62013 1.00000
  Ca5 Ca 0.99678 0.62372 0.44861 1.00000
  Ca6 Ca 0.34962 0.83689 0.89553 1.00000
  Ca7 Ca 0.52297 0.12092 0.85579 1.00000
  Ca8 Ca 0.47703 0.87908 0.14421 1.00000
  Ca9 Ca 0.86465 0.71727 0.17426 1.00000
  Ca10 Ca 0.43379 0.43129 0.37987 1.00000
  Ca11 Ca 0.00000 0.00000 0.00000 1.00000
  Ca12 Ca 0.13535 0.28273 0.82574 1.00000
  Ca13 Ca 0.78906 0.82993 0.72002 1.00000
  Zr1 Zr 0.68226 0.43453 0.93747 1.00000
  Zr2 Zr 0.82137 0.43852 0.20211 1.00000
  Zr3 Zr 0.40466 0.20010 0.56683 1.00000
  Zr4 Zr 0.31774 0.56547 0.06253 1.00000
  Zr5 Zr 0.23333 0.92486 0.55079 1.00000
  Zr6 Zr 0.59534 0.79990 0.43317 1.00000
  Zr7 Zr 0.17863 0.56148 0.79789 1.00000
  Zr8 Zr 0.76667 0.07514 0.44921 1.00000
  Mn1 Mn 0.22078 0.30929 0.10137 1.00000
  Mn2 Mn 0.08093 0.89236 0.30865 1.00000
  Mn3 Mn 0.77922 0.69071 0.89863 1.00000
  Mn4 Mn 0.91907 0.10764 0.69135 1.00000
  Ru1 Ru 0.38503 0.64388 0.28460 1.00000
  Ru2 Ru 0.81682 0.27334 0.34068 1.00000
  Ru3 Ru 0.18318 0.72666 0.65932 1.00000
  Ru4 Ru 0.61497 0.35612 0.71540 1.00000
  O1 O 0.52022 0.26910 0.94378 1.00000
  O2 O 0.10790 0.34010 0.25773 1.00000
  O3 O 0.11871 0.55674 0.61937 1.00000
  O4 O 0.45307 0.37966 0.55761 1.00000
  O5 O 0.52941 0.19785 0.42568 1.00000
  O6 O 0.49005 0.56506 0.93188 1.00000
  O7 O 0.19520 0.74334 0.34521 1.00000
  O8 O 0.50995 0.43494 0.06812 1.00000
  O9 O 0.88129 0.44326 0.38063 1.00000
  O10 O 0.92348 0.10454 0.84325 1.00000
  O11 O 0.57303 0.05542 0.58448 1.00000
  O12 O 0.89210 0.65990 0.74227 1.00000
  O13 O 0.94338 0.77553 0.52997 1.00000
  O14 O 0.05662 0.22447 0.47003 1.00000
  O15 O 0.54693 0.62034 0.44239 1.00000
  O16 O 0.93495 0.84837 0.89758 1.00000
  O17 O 0.58141 0.55184 0.21739 1.00000
  O18 O 0.32286 0.21308 0.71323 1.00000
  O19 O 0.07889 0.05631 0.57964 1.00000
  O20 O 0.41859 0.44816 0.78261 1.00000
  O21 O 0.80480 0.25666 0.65479 1.00000
  O22 O 0.07652 0.89546 0.15675 1.00000
  O23 O 0.08677 0.59019 0.17106 1.00000
  O24 O 0.47978 0.73090 0.05622 1.00000
  O25 O 0.01635 0.58249 0.93589 1.00000
  O26 O 0.76687 0.11446 0.29195 1.00000
  O27 O 0.91323 0.40981 0.82894 1.00000
  O28 O 0.43660 0.71098 0.79482 1.00000
  O29 O 0.56340 0.28902 0.20518 1.00000
  O30 O 0.92111 0.94369 0.42036 1.00000
  O31 O 0.98365 0.41751 0.06411 1.00000
  O32 O 0.50000 0.00000 0.00000 1.00000
  O33 O 0.47059 0.80215 0.57432 1.00000
  O34 O 0.67714 0.78692 0.28677 1.00000
  O35 O 0.06505 0.15163 0.10242 1.00000
  O36 O 0.42697 0.94458 0.41552 1.00000
  O37 O 0.23313 0.88554 0.70805 1.00000

获取直接链接