CsMgB(PO4)2

Alexandria ALEX

Alex-ID: agm010929918 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsMgB(PO4)2

Alex-ID

agm010929918

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

397.02

Å³

晶胞参数 a

7.6659

晶胞参数 b

8.0121

晶胞参数 c

8.3930

α 角

59.16

β 角

63.80

γ 角

75.77

组成

元素组成（原子分数）

组成信息

化学式

CsMgB(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

-2.8827

eV/atom

校正后总能量

-194.1783

原始总能量

-182.9416

电子结构

间接带隙

5.3758

直接带隙

5.3830

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E8_16_spg2

分解产物

CsMgB(PO4)2

计算时间

2025-02-04 08:52:24

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: agm010929918).

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 agm010929918
data_agm010929918
_cell_length_a     7.66593
_cell_length_b     8.01209
_cell_length_c     8.39304
_cell_angle_alpha  59.16438
_cell_angle_beta   63.79697
_cell_angle_gamma  75.77159
_cell_volume       397.01770
_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 0.27736 0.76850 0.57529 1.00000
  Cs2 Cs 0.72264 0.23150 0.42471 1.00000
  Mg1 Mg 0.20085 0.44583 0.26219 1.00000
  Mg2 Mg 0.79915 0.55417 0.73781 1.00000
  B1 B 0.29157 0.00500 0.93731 1.00000
  B2 B 0.70843 0.99500 0.06269 1.00000
  P1 P 0.03641 0.17268 0.73001 1.00000
  P2 P 0.44559 0.29358 0.93541 1.00000
  P3 P 0.55441 0.70642 0.06459 1.00000
  P4 P 0.96359 0.82732 0.26999 1.00000
  O1 O 0.19925 0.03266 0.80381 1.00000
  O2 O 0.26573 0.37313 0.05428 1.00000
  O3 O 0.09596 0.21068 0.51482 1.00000
  O4 O 0.99376 0.64556 0.24582 1.00000
  O5 O 0.80075 0.96734 0.19619 1.00000
  O6 O 0.44525 0.85204 0.92007 1.00000
  O7 O 0.60972 0.81436 0.14703 1.00000
  O8 O 0.15504 0.94928 0.14548 1.00000
  O9 O 0.84496 0.05072 0.85452 1.00000
  O10 O 0.41759 0.54575 0.25042 1.00000
  O11 O 0.90404 0.78932 0.48518 1.00000
  O12 O 0.00624 0.35444 0.75418 1.00000
  O13 O 0.55475 0.14796 0.07993 1.00000
  O14 O 0.58241 0.45425 0.74958 1.00000
  O15 O 0.39028 0.18564 0.85297 1.00000
  O16 O 0.73427 0.62687 0.94572 1.00000

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