Mn27Sb26

Alexandria ALEX

Alex-ID: agm005243040 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mn27Sb26

Alex-ID

agm005243040

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,060.09

Å³

晶胞参数 a

9.9370

晶胞参数 b

10.8717

晶胞参数 c

11.8878

α 角

109.05

β 角

112.60

γ 角

99.08

组成

元素组成（原子分数）

组成信息

化学式

Mn27Sb26

27.00 · 50.9%

26.00 · 49.1%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

-0.0158

eV/atom

校正后总能量

-355.5965

原始总能量

-355.5965

电子结构

间接带隙

0.0000

直接带隙

0.0145

费米能级态密度

30.9024

总磁矩

82.4069

μB

其他信息

原型 ID

A26B27_0_spg1

分解产物

MnSb Mn

计算时间

2024-10-06 05:48:21

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: agm005243040).

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 agm005243040
data_agm005243040
_cell_length_a     9.93695
_cell_length_b     10.87168
_cell_length_c     11.88780
_cell_angle_alpha  109.04814
_cell_angle_beta   112.59959
_cell_angle_gamma  99.07513
_cell_volume       1060.08818
_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
  Mn1 Mn 0.00380 0.00043 0.99851 1.00000
  Mn2 Mn 0.46278 0.07680 0.23048 1.00000
  Mn3 Mn 0.50316 0.99838 0.99900 1.00000
  Mn4 Mn 0.92242 0.15384 0.45998 1.00000
  Mn5 Mn 0.95879 0.07396 0.22667 1.00000
  Mn6 Mn 0.42228 0.15275 0.46072 1.00000
  Mn7 Mn 0.38334 0.23065 0.69182 1.00000
  Mn8 Mn 0.84700 0.31207 0.92573 1.00000
  Mn9 Mn 0.88562 0.23329 0.69059 1.00000
  Mn10 Mn 0.30773 0.38407 0.15375 1.00000
  Mn11 Mn 0.34760 0.30797 0.92358 1.00000
  Mn12 Mn 0.80725 0.38635 0.15468 1.00000
  Mn13 Mn 0.76815 0.46398 0.38660 1.00000
  Mn14 Mn 0.22730 0.53545 0.61533 1.00000
  Mn15 Mn 0.26486 0.45864 0.38042 1.00000
  Mn16 Mn 0.69199 0.61243 0.84293 1.00000
  Mn17 Mn 0.72948 0.53731 0.61781 1.00000
  Mn18 Mn 0.15745 0.69253 0.08101 1.00000
  Mn19 Mn 0.19592 0.61381 0.84608 1.00000
  Mn20 Mn 0.61755 0.76963 0.31050 1.00000
  Mn21 Mn 0.65524 0.69398 0.07635 1.00000
  Mn22 Mn 0.07346 0.84582 0.53932 1.00000
  Mn23 Mn 0.11504 0.76882 0.30889 1.00000
  Mn24 Mn 0.53670 0.92270 0.76553 1.00000
  Mn25 Mn 0.57444 0.84881 0.54038 1.00000
  Mn26 Mn 0.76317 0.80805 0.75659 1.00000
  Mn27 Mn 0.04077 0.92537 0.77337 1.00000
  Sb1 Sb 0.64729 0.03874 0.44858 1.00000
  Sb2 Sb 0.81721 0.05352 0.78365 1.00000
  Sb3 Sb 0.10849 0.11598 0.67949 1.00000
  Sb4 Sb 0.27920 0.11583 0.01349 1.00000
  Sb5 Sb 0.57068 0.19243 0.90992 1.00000
  Sb6 Sb 0.73760 0.19403 0.24354 1.00000
  Sb7 Sb 0.03075 0.26853 0.13980 1.00000
  Sb8 Sb 0.19727 0.26715 0.47197 1.00000
  Sb9 Sb 0.49283 0.34554 0.37180 1.00000
  Sb10 Sb 0.65912 0.34462 0.70453 1.00000
  Sb11 Sb 0.95407 0.42309 0.60225 1.00000
  Sb12 Sb 0.12341 0.42344 0.93659 1.00000
  Sb13 Sb 0.41765 0.49941 0.83328 1.00000
  Sb14 Sb 0.58303 0.50096 0.16674 1.00000
  Sb15 Sb 0.87839 0.57788 0.06448 1.00000
  Sb16 Sb 0.04408 0.57667 0.39829 1.00000
  Sb17 Sb 0.34026 0.65385 0.29610 1.00000
  Sb18 Sb 0.48971 0.64392 0.61970 1.00000
  Sb19 Sb 0.79948 0.73327 0.53282 1.00000
  Sb20 Sb 0.98120 0.72532 0.86564 1.00000
  Sb21 Sb 0.26274 0.80717 0.75623 1.00000
  Sb22 Sb 0.43113 0.80769 0.09096 1.00000
  Sb23 Sb 0.72563 0.88198 0.97979 1.00000
  Sb24 Sb 0.89193 0.88549 0.32116 1.00000
  Sb25 Sb 0.18615 0.96111 0.21783 1.00000
  Sb26 Sb 0.35021 0.96217 0.55118 1.00000

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