Ca4LaNb3CrO15

Alexandria ALEX

Alex-ID: agm010551003 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca4LaNb3CrO15

Alex-ID

agm010551003

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

303.86

Å³

晶胞参数 a

5.5526

晶胞参数 b

5.5739

晶胞参数 c

11.2899

α 角

89.67

β 角

89.41

γ 角

60.42

组成

元素组成（原子分数）

组成信息

化学式

Ca4LaNb3CrO15

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

15.00 · 62.5%

能量与稳定性

凸包上方能量

0.0565

eV/atom

形成能

-3.2030

eV/atom

校正后总能量

-204.0133

原始总能量

-191.4660

电子结构

间接带隙

1.2603

直接带隙

1.2679

费米能级态密度

-0.0044

总磁矩

1.9962

μB

其他信息

原型 ID

ABC3D4E15_4_spg1

分解产物

Ca2Nb2O7 LaNbO4 Ca4Nb2O9 Ca2NbCrO6 CaCrO4

计算时间

2024-05-15 03:47:59.066041

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: agm010551003).

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 agm010551003
data_agm010551003
_cell_length_a     5.55260
_cell_length_b     5.57387
_cell_length_c     11.28991
_cell_angle_alpha  89.66841
_cell_angle_beta   89.41420
_cell_angle_gamma  60.42071
_cell_volume       303.86246
_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 0.66723 0.65622 0.55465 1.00000
  Ca2 Ca 0.00521 0.98814 0.45294 1.00000
  Ca3 Ca 0.36538 0.31471 0.99787 1.00000
  Ca4 Ca 0.67786 0.66715 0.22921 1.00000
  La1 La 0.01731 0.97721 0.78827 1.00000
  Nb1 Nb 0.34010 0.33607 0.31901 1.00000
  Nb2 Nb 0.34843 0.32650 0.68631 1.00000
  Nb3 Nb 0.99372 0.00062 0.10057 1.00000
  Cr1 Cr 0.67858 0.65810 0.89854 1.00000
  O1 O 0.59524 0.99088 0.38619 1.00000
  O2 O 0.00086 0.39237 0.38776 1.00000
  O3 O 0.41704 0.58618 0.39892 1.00000
  O4 O 0.07438 0.66215 0.61109 1.00000
  O5 O 0.68350 0.22678 0.60438 1.00000
  O6 O 0.24841 0.07907 0.61581 1.00000
  O7 O 0.54363 0.03933 0.82058 1.00000
  O8 O 0.04021 0.50910 0.83096 1.00000
  O9 O 0.50541 0.58320 0.77257 1.00000
  O10 O 0.08922 0.70397 0.21128 1.00000
  O11 O 0.63669 0.27182 0.18483 1.00000
  O12 O 0.21375 0.14354 0.17134 1.00000
  O13 O 0.28915 0.78448 0.98124 1.00000
  O14 O 0.75296 0.81700 0.03046 1.00000
  O15 O 0.81572 0.28541 0.96522 1.00000

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