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Na3InBi2

Alexandria ALEX

Alex-ID: agm005222186 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Na3InBi2
Alex-ID
agm005222186
元素数
3
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,248.85
ų
晶胞参数 a
9.3873
Å
晶胞参数 b
12.7675
Å
晶胞参数 c
18.9877
Å
α 角
81.19
°
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
Na3InBi2
Na
36.00 · 50.0%
In
12.00 · 16.7%
Bi
24.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2994
eV/atom
校正后总能量
-195.4200
eV
原始总能量
-195.4200
eV

电子结构

间接带隙
0.1343
eV
直接带隙
0.1343
eV
费米能级态密度
6.0552
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_331_spg14

分解产物

Na3InBi2

计算时间

2023-01-19 14:04:03.148742

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: agm005222186).

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 agm005222186
data_agm005222186
_cell_length_a     9.38735
_cell_length_b     12.76747
_cell_length_c     18.98770
_cell_angle_alpha  81.18626
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2248.85360
_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
  Na1 Na 0.57516 0.01925 0.40984 1.00000
  Na2 Na 0.07516 0.48075 0.59016 1.00000
  Na3 Na 0.93554 0.19335 0.07054 1.00000
  Na4 Na 0.17440 0.06987 0.44789 1.00000
  Na5 Na 0.64833 0.74383 0.38979 1.00000
  Na6 Na 0.18318 0.38814 0.28469 1.00000
  Na7 Na 0.81449 0.91674 0.05063 1.00000
  Na8 Na 0.68318 0.11186 0.71531 1.00000
  Na9 Na 0.92484 0.51925 0.40984 1.00000
  Na10 Na 0.06446 0.80665 0.92946 1.00000
  Na11 Na 0.93730 0.85231 0.23694 1.00000
  Na12 Na 0.35167 0.25617 0.61021 1.00000
  Na13 Na 0.67808 0.07364 0.21962 1.00000
  Na14 Na 0.82087 0.27019 0.88107 1.00000
  Na15 Na 0.06270 0.14769 0.76306 1.00000
  Na16 Na 0.85167 0.24383 0.38979 1.00000
  Na17 Na 0.67440 0.43013 0.55211 1.00000
  Na18 Na 0.56446 0.69335 0.07054 1.00000
  Na19 Na 0.17913 0.72981 0.11893 1.00000
  Na20 Na 0.42484 0.98075 0.59016 1.00000
  Na21 Na 0.18551 0.08326 0.94937 1.00000
  Na22 Na 0.32087 0.22981 0.11893 1.00000
  Na23 Na 0.17808 0.42636 0.78038 1.00000
  Na24 Na 0.31682 0.88814 0.28469 1.00000
  Na25 Na 0.81682 0.61186 0.71531 1.00000
  Na26 Na 0.32192 0.92636 0.78038 1.00000
  Na27 Na 0.56270 0.35231 0.23694 1.00000
  Na28 Na 0.82192 0.57364 0.21962 1.00000
  Na29 Na 0.14833 0.75617 0.61021 1.00000
  Na30 Na 0.43554 0.30665 0.92946 1.00000
  Na31 Na 0.67913 0.77019 0.88107 1.00000
  Na32 Na 0.32560 0.56987 0.44789 1.00000
  Na33 Na 0.82560 0.93013 0.55211 1.00000
  Na34 Na 0.68551 0.41674 0.05063 1.00000
  Na35 Na 0.31449 0.58326 0.94937 1.00000
  Na36 Na 0.43730 0.64769 0.76306 1.00000
  In1 In 0.06072 0.44854 0.09396 1.00000
  In2 In 0.57532 0.38614 0.74915 1.00000
  In3 In 0.93928 0.55146 0.90604 1.00000
  In4 In 0.07532 0.11386 0.25085 1.00000
  In5 In 0.43920 0.28185 0.41650 1.00000
  In6 In 0.56080 0.71815 0.58350 1.00000
  In7 In 0.93920 0.21815 0.58350 1.00000
  In8 In 0.42468 0.61386 0.25085 1.00000
  In9 In 0.43928 0.94854 0.09396 1.00000
  In10 In 0.92468 0.88614 0.74915 1.00000
  In11 In 0.06080 0.78185 0.41650 1.00000
  In12 In 0.56072 0.05146 0.90604 1.00000
  Bi1 Bi 0.37788 0.15162 0.29610 1.00000
  Bi2 Bi 0.40437 0.51400 0.63258 1.00000
  Bi3 Bi 0.13640 0.33088 0.46949 1.00000
  Bi4 Bi 0.36360 0.83088 0.46949 1.00000
  Bi5 Bi 0.10524 0.68924 0.79057 1.00000
  Bi6 Bi 0.63640 0.16912 0.53051 1.00000
  Bi7 Bi 0.11178 0.35551 0.95718 1.00000
  Bi8 Bi 0.12212 0.65162 0.29610 1.00000
  Bi9 Bi 0.86360 0.66912 0.53051 1.00000
  Bi10 Bi 0.88822 0.64449 0.04282 1.00000
  Bi11 Bi 0.89476 0.31076 0.20943 1.00000
  Bi12 Bi 0.09563 0.01400 0.63258 1.00000
  Bi13 Bi 0.39476 0.18924 0.79057 1.00000
  Bi14 Bi 0.38822 0.85551 0.95718 1.00000
  Bi15 Bi 0.36537 0.49742 0.12353 1.00000
  Bi16 Bi 0.90437 0.98600 0.36742 1.00000
  Bi17 Bi 0.87788 0.34838 0.70390 1.00000
  Bi18 Bi 0.86537 0.00258 0.87647 1.00000
  Bi19 Bi 0.63463 0.50258 0.87647 1.00000
  Bi20 Bi 0.61178 0.14449 0.04282 1.00000
  Bi21 Bi 0.59563 0.48600 0.36742 1.00000
  Bi22 Bi 0.60524 0.81076 0.20943 1.00000
  Bi23 Bi 0.62212 0.84838 0.70390 1.00000
  Bi24 Bi 0.13463 0.99742 0.12353 1.00000
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