Ba2Sm19(CoI12)3

Alexandria ALEX

Alex-ID: agm009310141 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2Sm19(CoI12)3

Alex-ID

agm009310141

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,515.31

Å³

晶胞参数 a

9.9360

晶胞参数 b

9.9218

晶胞参数 c

26.5831

α 角

91.99

β 角

91.94

γ 角

105.98

组成

元素组成（原子分数）

组成信息

化学式

Ba2Sm19(CoI12)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

0.0014

eV/atom

形成能

-1.2627

eV/atom

校正后总能量

-246.5316

原始总能量

-246.5316

电子结构

间接带隙

0.0000

直接带隙

0.0075

费米能级态密度

31.3953

总磁矩

1.9113

μB

其他信息

原型 ID

A2B3C19D36_0_spg2

分解产物

Sm7CoI12 Sm12Co2I17 Sm2Co2I BaI2

计算时间

2024-10-08 17:59:27.848595

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: agm009310141).

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 agm009310141
data_agm009310141
_cell_length_a     9.93603
_cell_length_b     9.92175
_cell_length_c     26.58309
_cell_angle_alpha  91.99496
_cell_angle_beta   91.93582
_cell_angle_gamma  105.97776
_cell_volume       2515.30511
_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 0.84516 0.84420 0.16698 1.00000
  Ba2 Ba 0.15484 0.15580 0.83302 1.00000
  Sm1 Sm 0.49872 0.42636 0.09356 1.00000
  Sm2 Sm 0.81407 0.73930 0.75871 1.00000
  Sm3 Sm 0.17051 0.09750 0.43253 1.00000
  Sm4 Sm 0.78952 0.58827 0.00428 1.00000
  Sm5 Sm 0.10497 0.90541 0.66953 1.00000
  Sm6 Sm 0.46352 0.26706 0.34228 1.00000
  Sm7 Sm 0.48763 0.76514 0.03044 1.00000
  Sm8 Sm 0.80681 0.07832 0.69344 1.00000
  Sm9 Sm 0.16420 0.43873 0.36776 1.00000
  Sm10 Sm 0.18593 0.26070 0.24129 1.00000
  Sm11 Sm 0.50128 0.57364 0.90644 1.00000
  Sm12 Sm 0.82949 0.90250 0.56747 1.00000
  Sm13 Sm 0.89503 0.09459 0.33047 1.00000
  Sm14 Sm 0.21048 0.41173 0.99572 1.00000
  Sm15 Sm 0.53648 0.73294 0.65772 1.00000
  Sm16 Sm 0.19319 0.92168 0.30656 1.00000
  Sm17 Sm 0.51237 0.23486 0.96956 1.00000
  Sm18 Sm 0.83580 0.56127 0.63224 1.00000
  Sm19 Sm 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.18001 0.18135 0.33736 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.81999 0.81865 0.66264 1.00000
  I1 I 0.48587 0.71751 0.14754 1.00000
  I2 I 0.79760 0.03204 0.81093 1.00000
  I3 I 0.17525 0.39796 0.48850 1.00000
  I4 I 0.82634 0.51089 0.11902 1.00000
  I5 I 0.14374 0.82616 0.78393 1.00000
  I6 I 0.50387 0.20246 0.46149 1.00000
  I7 I 0.82008 0.90440 0.04056 1.00000
  I8 I 0.13936 0.22216 0.70676 1.00000
  I9 I 0.50182 0.58286 0.38854 1.00000
  I10 I 0.20240 0.96796 0.18907 1.00000
  I11 I 0.51413 0.28249 0.85246 1.00000
  I12 I 0.82475 0.60204 0.51150 1.00000
  I13 I 0.85626 0.17384 0.21607 1.00000
  I14 I 0.17366 0.48911 0.88098 1.00000
  I15 I 0.49613 0.79754 0.53851 1.00000
  I16 I 0.86064 0.77784 0.29324 1.00000
  I17 I 0.17992 0.09560 0.95944 1.00000
  I18 I 0.49818 0.41714 0.61146 1.00000
  I19 I 0.17411 0.32327 0.10985 1.00000
  I20 I 0.48774 0.63590 0.77056 1.00000
  I21 I 0.84294 0.99835 0.44365 1.00000
  I22 I 0.52917 0.98129 0.31545 1.00000
  I23 I 0.84823 0.29935 0.97462 1.00000
  I24 I 0.16902 0.62007 0.63756 1.00000
  I25 I 0.18789 0.58231 0.26382 1.00000
  I26 I 0.49611 0.89543 0.92435 1.00000
  I27 I 0.82381 0.22055 0.58829 1.00000
  I28 I 0.51226 0.36410 0.22944 1.00000
  I29 I 0.82589 0.67673 0.89015 1.00000
  I30 I 0.15706 0.00165 0.55635 1.00000
  I31 I 0.15177 0.70065 0.02538 1.00000
  I32 I 0.47083 0.01871 0.68455 1.00000
  I33 I 0.83098 0.37993 0.36244 1.00000
  I34 I 0.50389 0.10457 0.07565 1.00000
  I35 I 0.81211 0.41769 0.73618 1.00000
  I36 I 0.17619 0.77945 0.41171 1.00000

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