Mn19Te34

Alexandria ALEX

Alex-ID: agm007756012 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn19Te34

Alex-ID

agm007756012

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,366.29

Å³

晶胞参数 a

9.0548

晶胞参数 b

9.9167

晶胞参数 c

15.4021

α 角

91.81

β 角

95.16

γ 角

96.86

组成

元素组成（原子分数）

组成信息

化学式

Mn19Te34

19.00 · 35.8%

34.00 · 64.2%

能量与稳定性

凸包上方能量

0.0057

eV/atom

形成能

-0.2035

eV/atom

校正后总能量

-291.8252

原始总能量

-291.8252

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

27.8104

总磁矩

62.7124

μB

其他信息

原型 ID

A19B34_1_spg2

分解产物

MnTe2 Mn

计算时间

2024-10-27 06:29:00.409236

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: agm007756012).

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 agm007756012
data_agm007756012
_cell_length_a     9.05480
_cell_length_b     9.91670
_cell_length_c     15.40206
_cell_angle_alpha  91.80764
_cell_angle_beta   95.16220
_cell_angle_gamma  96.85746
_cell_volume       1366.29348
_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 0.91098 0.23131 0.14139 1.00000
  Mn2 Mn 0.14338 0.94529 0.08751 1.00000
  Mn3 Mn 0.37782 0.65518 0.03133 1.00000
  Mn4 Mn 0.62218 0.34482 0.96867 1.00000
  Mn5 Mn 0.85662 0.05471 0.91249 1.00000
  Mn6 Mn 0.08902 0.76869 0.85861 1.00000
  Mn7 Mn 0.32407 0.47301 0.79441 1.00000
  Mn8 Mn 0.55984 0.17615 0.73414 1.00000
  Mn9 Mn 0.79228 0.87847 0.67781 1.00000
  Mn10 Mn 0.02895 0.58537 0.61417 1.00000
  Mn11 Mn 0.25825 0.30134 0.55646 1.00000
  Mn12 Mn 0.50000 0.00000 0.50000 1.00000
  Mn13 Mn 0.55924 0.67573 0.73651 1.00000
  Mn14 Mn 0.74175 0.69866 0.44354 1.00000
  Mn15 Mn 0.97105 0.41463 0.38583 1.00000
  Mn16 Mn 0.20772 0.12153 0.32219 1.00000
  Mn17 Mn 0.44016 0.82385 0.26586 1.00000
  Mn18 Mn 0.67593 0.52699 0.20559 1.00000
  Mn19 Mn 0.44076 0.32427 0.26349 1.00000
  Te1 Te 0.43731 0.40647 0.09377 1.00000
  Te2 Te 0.67576 0.10582 0.03803 1.00000
  Te3 Te 0.61810 0.76833 0.13938 1.00000
  Te4 Te 0.90865 0.81657 0.98339 1.00000
  Te5 Te 0.85272 0.47322 0.07730 1.00000
  Te6 Te 0.14728 0.52678 0.92270 1.00000
  Te7 Te 0.09135 0.18343 0.01661 1.00000
  Te8 Te 0.38190 0.23167 0.86062 1.00000
  Te9 Te 0.32424 0.89418 0.96197 1.00000
  Te10 Te 0.61356 0.93605 0.80675 1.00000
  Te11 Te 0.56269 0.59353 0.90623 1.00000
  Te12 Te 0.85787 0.63770 0.74732 1.00000
  Te13 Te 0.79776 0.29330 0.84184 1.00000
  Te14 Te 0.08816 0.34920 0.68676 1.00000
  Te15 Te 0.02874 0.00326 0.78400 1.00000
  Te16 Te 0.32263 0.06137 0.62495 1.00000
  Te17 Te 0.26065 0.71540 0.72560 1.00000
  Te18 Te 0.55482 0.75564 0.56720 1.00000
  Te19 Te 0.50214 0.41687 0.66387 1.00000
  Te20 Te 0.79110 0.45846 0.51204 1.00000
  Te21 Te 0.73804 0.11795 0.60855 1.00000
  Te22 Te 0.02930 0.17215 0.44948 1.00000
  Te23 Te 0.97070 0.82785 0.55052 1.00000
  Te24 Te 0.26196 0.88205 0.39145 1.00000
  Te25 Te 0.20890 0.54154 0.48796 1.00000
  Te26 Te 0.49786 0.58313 0.33613 1.00000
  Te27 Te 0.44518 0.24436 0.43280 1.00000
  Te28 Te 0.73935 0.28460 0.27440 1.00000
  Te29 Te 0.67737 0.93863 0.37505 1.00000
  Te30 Te 0.97126 0.99674 0.21600 1.00000
  Te31 Te 0.91184 0.65080 0.31324 1.00000
  Te32 Te 0.20224 0.70670 0.15816 1.00000
  Te33 Te 0.14213 0.36230 0.25268 1.00000
  Te34 Te 0.38644 0.06395 0.19325 1.00000

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