Ba2Sm19(FeCl12)3

Alexandria ALEX

Alex-ID: agm009309934 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2Sm19(FeCl12)3

Alex-ID

agm009309934

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,925.31

Å³

晶胞参数 a

9.0565

晶胞参数 b

8.9910

晶胞参数 c

24.5155

α 角

91.82

β 角

91.12

γ 角

105.12

组成

元素组成（原子分数）

组成信息

化学式

Ba2Sm19(FeCl12)3

2.00 · 3.3%

19.00 · 31.7%

3.00 · 5.0%

36.00 · 60.0%

能量与稳定性

凸包上方能量

0.0059

eV/atom

形成能

-2.2581

eV/atom

校正后总能量

-299.6057

原始总能量

-299.6057

电子结构

间接带隙

0.0000

直接带隙

0.0044

费米能级态密度

19.6883

总磁矩

5.1920

μB

其他信息

原型 ID

A2B3C19D36_0_spg2

分解产物

Ba2SmCl7 Sm2Cl3 Sm6FeCl10 BaCl2

计算时间

2024-12-15 18:35:43.289738

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: agm009309934).

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 agm009309934
data_agm009309934
_cell_length_a     9.05649
_cell_length_b     8.99103
_cell_length_c     24.51546
_cell_angle_alpha  91.81926
_cell_angle_beta   91.11609
_cell_angle_gamma  105.12483
_cell_volume       1925.30640
_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 0.15308 0.14754 0.83440 1.00000
  Ba2 Ba 0.84692 0.85246 0.16560 1.00000
  Sm1 Sm 0.59239 0.48931 0.89445 1.00000
  Sm2 Sm 0.27764 0.18418 0.23508 1.00000
  Sm3 Sm 0.91180 0.82059 0.56032 1.00000
  Sm4 Sm 0.40291 0.20071 0.99845 1.00000
  Sm5 Sm 0.08747 0.88643 0.33161 1.00000
  Sm6 Sm 0.71776 0.51854 0.65821 1.00000
  Sm7 Sm 0.23111 0.52171 0.96649 1.00000
  Sm8 Sm 0.91111 0.21061 0.30266 1.00000
  Sm9 Sm 0.54066 0.84577 0.62775 1.00000
  Sm10 Sm 0.72236 0.81582 0.76492 1.00000
  Sm11 Sm 0.40761 0.51069 0.10555 1.00000
  Sm12 Sm 0.08820 0.17941 0.43968 1.00000
  Sm13 Sm 0.91253 0.11357 0.66839 1.00000
  Sm14 Sm 0.59709 0.79929 0.00155 1.00000
  Sm15 Sm 0.28224 0.48146 0.34179 1.00000
  Sm16 Sm 0.08889 0.78939 0.69734 1.00000
  Sm17 Sm 0.76889 0.47829 0.03351 1.00000
  Sm18 Sm 0.45934 0.15423 0.37225 1.00000
  Sm19 Sm 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.81323 0.81506 0.66180 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.18677 0.18494 0.33820 1.00000
  Cl1 Cl 0.29570 0.49774 0.85473 1.00000
  Cl2 Cl 0.98399 0.19936 0.19207 1.00000
  Cl3 Cl 0.60677 0.81238 0.51285 1.00000
  Cl4 Cl 0.47457 0.16942 0.88507 1.00000
  Cl5 Cl 0.16250 0.86335 0.21963 1.00000
  Cl6 Cl 0.78160 0.49409 0.54031 1.00000
  Cl7 Cl 0.10968 0.19576 0.95798 1.00000
  Cl8 Cl 0.79444 0.88468 0.28953 1.00000
  Cl9 Cl 0.42431 0.50983 0.60699 1.00000
  Cl10 Cl 0.01601 0.80064 0.80793 1.00000
  Cl11 Cl 0.70430 0.50226 0.14527 1.00000
  Cl12 Cl 0.39323 0.18762 0.48715 1.00000
  Cl13 Cl 0.83750 0.13665 0.78037 1.00000
  Cl14 Cl 0.52543 0.83058 0.11493 1.00000
  Cl15 Cl 0.21840 0.50591 0.45969 1.00000
  Cl16 Cl 0.20556 0.11532 0.71047 1.00000
  Cl17 Cl 0.89032 0.80424 0.04202 1.00000
  Cl18 Cl 0.57569 0.49017 0.39301 1.00000
  Cl19 Cl 0.67802 0.80958 0.88924 1.00000
  Cl20 Cl 0.36969 0.50480 0.23153 1.00000
  Cl21 Cl 0.00496 0.14061 0.55835 1.00000
  Cl22 Cl 0.00101 0.46508 0.68424 1.00000
  Cl23 Cl 0.68738 0.15263 0.02569 1.00000
  Cl24 Cl 0.36990 0.83283 0.36330 1.00000
  Cl25 Cl 0.41960 0.81730 0.73173 1.00000
  Cl26 Cl 0.10817 0.51269 0.07146 1.00000
  Cl27 Cl 0.79110 0.19192 0.40833 1.00000
  Cl28 Cl 0.63031 0.49520 0.76847 1.00000
  Cl29 Cl 0.32198 0.19042 0.11076 1.00000
  Cl30 Cl 0.99504 0.85939 0.44165 1.00000
  Cl31 Cl 0.31262 0.84737 0.97431 1.00000
  Cl32 Cl 0.99899 0.53492 0.31576 1.00000
  Cl33 Cl 0.63010 0.16717 0.63670 1.00000
  Cl34 Cl 0.89183 0.48731 0.92854 1.00000
  Cl35 Cl 0.58040 0.18270 0.26827 1.00000
  Cl36 Cl 0.20890 0.80808 0.59167 1.00000

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