CsMnB(PO4)2

Alexandria ALEX

Alex-ID: agm010930764 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsMnB(PO4)2

Alex-ID

agm010930764

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

405.63

Å³

晶胞参数 a

7.6798

晶胞参数 b

8.0919

晶胞参数 c

8.4410

α 角

59.53

β 角

63.86

γ 角

75.50

组成

元素组成（原子分数）

组成信息

化学式

CsMnB(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7058

eV/atom

校正后总能量

-204.7275

原始总能量

-190.1292

电子结构

间接带隙

4.2967

直接带隙

4.4074

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCD2E8_16_spg2

分解产物

CsMnB(PO4)2

计算时间

2025-01-30 05:17:57

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: agm010930764).

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 agm010930764
data_agm010930764
_cell_length_a     7.67976
_cell_length_b     8.09194
_cell_length_c     8.44098
_cell_angle_alpha  59.52828
_cell_angle_beta   63.86417
_cell_angle_gamma  75.49693
_cell_volume       405.63082
_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
  Cs1 Cs 0.27474 0.76483 0.57491 1.00000
  Cs2 Cs 0.72526 0.23517 0.42509 1.00000
  Mn1 Mn 0.20572 0.44638 0.26066 1.00000
  Mn2 Mn 0.79428 0.55362 0.73934 1.00000
  B1 B 0.29213 0.99646 0.94046 1.00000
  B2 B 0.70787 0.00354 0.05954 1.00000
  P1 P 0.04036 0.16546 0.73122 1.00000
  P2 P 0.44285 0.29082 0.92980 1.00000
  P3 P 0.55715 0.70918 0.07020 1.00000
  P4 P 0.95964 0.83454 0.26878 1.00000
  O1 O 0.19958 0.02281 0.80824 1.00000
  O2 O 0.26024 0.37065 0.04557 1.00000
  O3 O 0.09893 0.19726 0.51932 1.00000
  O4 O 0.98257 0.65162 0.25073 1.00000
  O5 O 0.80042 0.97719 0.19176 1.00000
  O6 O 0.44214 0.84042 0.92903 1.00000
  O7 O 0.60635 0.82767 0.14423 1.00000
  O8 O 0.15448 0.94709 0.14544 1.00000
  O9 O 0.84552 0.05291 0.85456 1.00000
  O10 O 0.42604 0.55028 0.25928 1.00000
  O11 O 0.90107 0.80274 0.48068 1.00000
  O12 O 0.01743 0.34838 0.74927 1.00000
  O13 O 0.55786 0.15958 0.07097 1.00000
  O14 O 0.57396 0.44972 0.74072 1.00000
  O15 O 0.39365 0.17233 0.85577 1.00000
  O16 O 0.73976 0.62935 0.95443 1.00000

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