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Cs4Sm6CoBr14

Alexandria ALEX

Alex-ID: agm021452049 · 空间群: P4/ncc (#130)

Alexandria Database API

基础信息

化学式
Cs4Sm6CoBr14
Alex-ID
agm021452049
元素数
4
位点数
100
空间群
P4/ncc (#130)
晶系
tetragonal
体积
3,846.72
ų
晶胞参数 a
12.7313
Å
晶胞参数 b
12.7313
Å
晶胞参数 c
23.7324
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs4Sm6CoBr14
Cs
16.00 · 16.0%
Sm
24.00 · 24.0%
Co
4.00 · 4.0%
Br
56.00 · 56.0%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-1.6558
eV/atom
校正后总能量
-414.8205
eV
原始总能量
-414.8205
eV

电子结构

间接带隙
0.0044
eV
直接带隙
0.0122
eV
费米能级态密度
38.7415
总磁矩
4.5469
μB

其他信息

原型 ID

AB4C6D14_3_spg130

分解产物

Cs3SmBr6 Cs2Sm10Co2Br17 Sm2Co2Br Sm

计算时间

2024-10-05 08:08:11.645982

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: agm021452049).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm021452049
data_agm021452049
_cell_length_a     12.73134
_cell_length_b     12.73134
_cell_length_c     23.73242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3846.71731
_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 0.20528 0.99003 0.41304 1.00000
  Cs2 Cs 0.20528 0.00997 0.91304 1.00000
  Cs3 Cs 0.29472 0.50997 0.58696 1.00000
  Cs4 Cs 0.00997 0.20528 0.58696 1.00000
  Cs5 Cs 0.00997 0.79472 0.08696 1.00000
  Cs6 Cs 0.50997 0.70528 0.41304 1.00000
  Cs7 Cs 0.49003 0.29472 0.41304 1.00000
  Cs8 Cs 0.79472 0.99003 0.91304 1.00000
  Cs9 Cs 0.99003 0.20528 0.08696 1.00000
  Cs10 Cs 0.70528 0.50997 0.08696 1.00000
  Cs11 Cs 0.49003 0.70528 0.91304 1.00000
  Cs12 Cs 0.29472 0.49003 0.08696 1.00000
  Cs13 Cs 0.79472 0.00997 0.41304 1.00000
  Cs14 Cs 0.99003 0.79472 0.58696 1.00000
  Cs15 Cs 0.50997 0.29472 0.91304 1.00000
  Cs16 Cs 0.70528 0.49003 0.58696 1.00000
  Sm1 Sm 0.00000 0.50000 0.43638 1.00000
  Sm2 Sm 0.35534 0.84934 0.17757 1.00000
  Sm3 Sm 0.84934 0.35534 0.32243 1.00000
  Sm4 Sm 0.34934 0.85534 0.67757 1.00000
  Sm5 Sm 0.50000 0.00000 0.06362 1.00000
  Sm6 Sm 0.35534 0.15066 0.67757 1.00000
  Sm7 Sm 0.15066 0.64466 0.32243 1.00000
  Sm8 Sm 0.85534 0.34934 0.82243 1.00000
  Sm9 Sm 0.14466 0.34934 0.32243 1.00000
  Sm10 Sm 0.34934 0.14466 0.17757 1.00000
  Sm11 Sm 0.64466 0.15066 0.17757 1.00000
  Sm12 Sm 0.65066 0.85534 0.17757 1.00000
  Sm13 Sm 0.00000 0.50000 0.93638 1.00000
  Sm14 Sm 0.00000 0.50000 0.20792 1.00000
  Sm15 Sm 0.65066 0.14466 0.67757 1.00000
  Sm16 Sm 0.84934 0.64466 0.82243 1.00000
  Sm17 Sm 0.00000 0.50000 0.70792 1.00000
  Sm18 Sm 0.14466 0.65066 0.82243 1.00000
  Sm19 Sm 0.50000 0.00000 0.79208 1.00000
  Sm20 Sm 0.15066 0.35534 0.82243 1.00000
  Sm21 Sm 0.64466 0.84934 0.67757 1.00000
  Sm22 Sm 0.50000 0.00000 0.56362 1.00000
  Sm23 Sm 0.50000 0.00000 0.29208 1.00000
  Sm24 Sm 0.85534 0.65066 0.32243 1.00000
  Co1 Co 0.00000 0.50000 0.82094 1.00000
  Co2 Co 0.00000 0.50000 0.32094 1.00000
  Co3 Co 0.50000 0.00000 0.67906 1.00000
  Co4 Co 0.50000 0.00000 0.17906 1.00000
  Br1 Br 0.66725 0.83774 0.05376 1.00000
  Br2 Br 0.50000 0.00000 0.42714 1.00000
  Br3 Br 0.16175 0.32787 0.19539 1.00000
  Br4 Br 0.16226 0.66725 0.94624 1.00000
  Br5 Br 0.83825 0.32787 0.69539 1.00000
  Br6 Br 0.33275 0.16226 0.05376 1.00000
  Br7 Br 0.17432 0.99359 0.17687 1.00000
  Br8 Br 0.83774 0.33275 0.94624 1.00000
  Br9 Br 0.50641 0.32568 0.67687 1.00000
  Br10 Br 0.67213 0.83825 0.30461 1.00000
  Br11 Br 0.83825 0.67213 0.19539 1.00000
  Br12 Br 0.00000 0.50000 0.07286 1.00000
  Br13 Br 0.49359 0.67432 0.67687 1.00000
  Br14 Br 0.82787 0.33825 0.19539 1.00000
  Br15 Br 0.66226 0.16725 0.05376 1.00000
  Br16 Br 0.33825 0.17213 0.80461 1.00000
  Br17 Br 0.66175 0.17213 0.30461 1.00000
  Br18 Br 0.32787 0.16175 0.30461 1.00000
  Br19 Br 0.83275 0.33774 0.44624 1.00000
  Br20 Br 0.82568 0.00641 0.17687 1.00000
  Br21 Br 0.49359 0.32568 0.17687 1.00000
  Br22 Br 0.67213 0.16175 0.80461 1.00000
  Br23 Br 0.66175 0.82787 0.80461 1.00000
  Br24 Br 0.83275 0.66226 0.94624 1.00000
  Br25 Br 0.00000 0.00000 0.50000 1.00000
  Br26 Br 0.82787 0.66175 0.69539 1.00000
  Br27 Br 0.99359 0.17432 0.32313 1.00000
  Br28 Br 0.00641 0.17432 0.82313 1.00000
  Br29 Br 0.00000 0.50000 0.57286 1.00000
  Br30 Br 0.33774 0.83275 0.05376 1.00000
  Br31 Br 0.82568 0.99359 0.67687 1.00000
  Br32 Br 0.33774 0.16725 0.55376 1.00000
  Br33 Br 0.00641 0.82568 0.32313 1.00000
  Br34 Br 0.50641 0.67432 0.17687 1.00000
  Br35 Br 0.32568 0.50641 0.82313 1.00000
  Br36 Br 0.83774 0.66725 0.44624 1.00000
  Br37 Br 0.66226 0.83275 0.55376 1.00000
  Br38 Br 0.00000 0.00000 0.00000 1.00000
  Br39 Br 0.16175 0.67213 0.69539 1.00000
  Br40 Br 0.16226 0.33275 0.44624 1.00000
  Br41 Br 0.16725 0.33774 0.94624 1.00000
  Br42 Br 0.99359 0.82568 0.82313 1.00000
  Br43 Br 0.50000 0.50000 0.00000 1.00000
  Br44 Br 0.17432 0.00641 0.67687 1.00000
  Br45 Br 0.17213 0.66175 0.19539 1.00000
  Br46 Br 0.67432 0.50641 0.32313 1.00000
  Br47 Br 0.32787 0.83825 0.80461 1.00000
  Br48 Br 0.33275 0.83774 0.55376 1.00000
  Br49 Br 0.33825 0.82787 0.30461 1.00000
  Br50 Br 0.32568 0.49359 0.32313 1.00000
  Br51 Br 0.67432 0.49359 0.82313 1.00000
  Br52 Br 0.50000 0.50000 0.50000 1.00000
  Br53 Br 0.66725 0.16226 0.55376 1.00000
  Br54 Br 0.17213 0.33825 0.69539 1.00000
  Br55 Br 0.16725 0.66226 0.44624 1.00000
  Br56 Br 0.50000 0.00000 0.92714 1.00000
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