Ba6Ca2Mn3Cr5O24

Alexandria ALEX

Alex-ID: agm010614643 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba6Ca2Mn3Cr5O24

Alex-ID

agm010614643

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

544.84

Å³

晶胞参数 a

7.8687

晶胞参数 b

7.9387

晶胞参数 c

8.7237

α 角

90.02

β 角

91.08

γ 角

90.23

组成

元素组成（原子分数）

组成信息

化学式

Ba6Ca2Mn3Cr5O24

6.00 · 15.0%

2.00 · 5.0%

3.00 · 7.5%

5.00 · 12.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1378

eV/atom

形成能

-2.4496

eV/atom

校正后总能量

-308.1477

原始总能量

-276.1852

电子结构

间接带隙

0.0000

直接带隙

0.0413

费米能级态密度

5.7231

总磁矩

18.9644

μB

其他信息

原型 ID

A2B3C5D6E24_12_spg1

分解产物

Ba3Cr2O8 CaCr2O4 Ba6Mn5O16 BaCrO4 CaO

计算时间

2024-07-12 15:33:43.273904

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: agm010614643).

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 agm010614643
data_agm010614643
_cell_length_a     7.86866
_cell_length_b     7.93872
_cell_length_c     8.72367
_cell_angle_alpha  90.01556
_cell_angle_beta   91.07836
_cell_angle_gamma  90.22598
_cell_volume       544.84095
_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 0.75238 0.75111 0.75013 1.00000
  Ba2 Ba 0.26128 0.75466 0.73656 1.00000
  Ba3 Ba 0.26329 0.74475 0.25501 1.00000
  Ba4 Ba 0.75797 0.24963 0.73738 1.00000
  Ba5 Ba 0.25640 0.24419 0.75050 1.00000
  Ba6 Ba 0.72248 0.25257 0.26500 1.00000
  Ca1 Ca 0.72447 0.74103 0.30704 1.00000
  Ca2 Ca 0.24337 0.24899 0.32760 1.00000
  Mn1 Mn 0.50072 0.99814 0.50890 1.00000
  Mn2 Mn 0.51349 0.50637 0.99506 1.00000
  Mn3 Mn 0.50042 0.49910 0.51458 1.00000
  Cr1 Cr 0.98247 0.97609 0.06464 1.00000
  Cr2 Cr 0.52867 0.00469 0.99966 1.00000
  Cr3 Cr 0.99646 0.99601 0.49504 1.00000
  Cr4 Cr 0.00725 0.45710 0.04358 1.00000
  Cr5 Cr 0.99986 0.50232 0.51124 1.00000
  O1 O 0.92778 0.77298 0.10633 1.00000
  O2 O 0.50769 0.75704 0.97231 1.00000
  O3 O 0.99436 0.73826 0.46165 1.00000
  O4 O 0.50545 0.75162 0.50352 1.00000
  O5 O 0.03786 0.25763 0.99420 1.00000
  O6 O 0.48658 0.24361 0.00381 1.00000
  O7 O 0.00440 0.25873 0.49533 1.00000
  O8 O 0.49352 0.24533 0.49109 1.00000
  O9 O 0.00222 0.98728 0.69770 1.00000
  O10 O 0.50676 0.00768 0.76476 1.00000
  O11 O 0.01183 0.05337 0.25308 1.00000
  O12 O 0.52007 0.97614 0.20855 1.00000
  O13 O 0.00509 0.51266 0.71047 1.00000
  O14 O 0.50436 0.49115 0.76355 1.00000
  O15 O 0.01813 0.45797 0.23639 1.00000
  O16 O 0.51788 0.52210 0.21412 1.00000
  O17 O 0.77549 0.03741 0.98461 1.00000
  O18 O 0.17829 0.95943 0.98822 1.00000
  O19 O 0.75430 0.99196 0.47493 1.00000
  O20 O 0.24914 0.00291 0.47918 1.00000
  O21 O 0.80609 0.49302 0.98120 1.00000
  O22 O 0.17995 0.55837 0.98247 1.00000
  O23 O 0.74647 0.50335 0.48624 1.00000
  O24 O 0.25529 0.49324 0.48439 1.00000

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