SrMn2Te3(BrO4)2

Alexandria ALEX

Alex-ID: agm010743599 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SrMn2Te3(BrO4)2

Alex-ID

agm010743599

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,259.20

Å³

晶胞参数 a

6.8619

晶胞参数 b

9.4681

晶胞参数 c

20.3233

α 角

90.00

β 角

107.51

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrMn2Te3(BrO4)2

4.00 · 6.3%

8.00 · 12.5%

12.00 · 18.8%

8.00 · 12.5%

32.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8294

eV/atom

校正后总能量

-406.9431

原始总能量

-371.0230

电子结构

间接带隙

2.6081

直接带隙

2.6171

费米能级态密度

0.0000

总磁矩

39.9998

μB

其他信息

原型 ID

AB2C2D3E8_0_spg14

分解产物

Mn2Te3O8 Mn7Te4(BrO2)6 Sr4Te3(BrO2)4 TeBr4

计算时间

2025-01-08 01:40:01

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: agm010743599).

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 agm010743599
data_agm010743599
_cell_length_a     6.86187
_cell_length_b     9.46810
_cell_length_c     20.32334
_cell_angle_alpha  90.00000
_cell_angle_beta   107.51054
_cell_angle_gamma  90.00000
_cell_volume       1259.19989
_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
  Sr1 Sr 0.98395 0.10867 0.23090 1.00000
  Sr2 Sr 0.01605 0.89133 0.76910 1.00000
  Sr3 Sr 0.01605 0.60867 0.26910 1.00000
  Sr4 Sr 0.98395 0.39133 0.73090 1.00000
  Mn1 Mn 0.43588 0.24076 0.82453 1.00000
  Mn2 Mn 0.56412 0.74076 0.67547 1.00000
  Mn3 Mn 0.69455 0.54120 0.82301 1.00000
  Mn4 Mn 0.30545 0.45880 0.17699 1.00000
  Mn5 Mn 0.56412 0.75924 0.17547 1.00000
  Mn6 Mn 0.43588 0.25924 0.32453 1.00000
  Mn7 Mn 0.30545 0.04120 0.67699 1.00000
  Mn8 Mn 0.69455 0.95880 0.32301 1.00000
  Te1 Te 0.40728 0.10962 0.14468 1.00000
  Te2 Te 0.71643 0.41502 0.11267 1.00000
  Te3 Te 0.71643 0.08498 0.61267 1.00000
  Te4 Te 0.04051 0.69750 0.61343 1.00000
  Te5 Te 0.28357 0.58498 0.88733 1.00000
  Te6 Te 0.95949 0.19750 0.88657 1.00000
  Te7 Te 0.59272 0.89038 0.85532 1.00000
  Te8 Te 0.28357 0.91502 0.38733 1.00000
  Te9 Te 0.95949 0.30250 0.38657 1.00000
  Te10 Te 0.59272 0.60962 0.35532 1.00000
  Te11 Te 0.04051 0.80250 0.11343 1.00000
  Te12 Te 0.40728 0.39038 0.64468 1.00000
  Br1 Br 0.76467 0.61624 0.95794 1.00000
  Br2 Br 0.38497 0.66611 0.54099 1.00000
  Br3 Br 0.23533 0.38376 0.04206 1.00000
  Br4 Br 0.76467 0.88376 0.45794 1.00000
  Br5 Br 0.23533 0.11624 0.54206 1.00000
  Br6 Br 0.38497 0.83389 0.04099 1.00000
  Br7 Br 0.61503 0.33389 0.45901 1.00000
  Br8 Br 0.61503 0.16611 0.95901 1.00000
  O1 O 0.85797 0.48603 0.34962 1.00000
  O2 O 0.01200 0.56506 0.82811 1.00000
  O3 O 0.14203 0.51397 0.65038 1.00000
  O4 O 0.60547 0.97344 0.67093 1.00000
  O5 O 0.12594 0.28410 0.32721 1.00000
  O6 O 0.33276 0.26888 0.70856 1.00000
  O7 O 0.33276 0.23112 0.20856 1.00000
  O8 O 0.25474 0.69190 0.17213 1.00000
  O9 O 0.66724 0.73112 0.29144 1.00000
  O10 O 0.12594 0.21590 0.82721 1.00000
  O11 O 0.40622 0.01335 0.79177 1.00000
  O12 O 0.39453 0.47344 0.82907 1.00000
  O13 O 0.87406 0.71590 0.67279 1.00000
  O14 O 0.31862 0.73379 0.34820 1.00000
  O15 O 0.66724 0.76888 0.79144 1.00000
  O16 O 0.40622 0.48665 0.29177 1.00000
  O17 O 0.59378 0.51335 0.70823 1.00000
  O18 O 0.31862 0.76621 0.84820 1.00000
  O19 O 0.60547 0.52656 0.17093 1.00000
  O20 O 0.98800 0.06506 0.67189 1.00000
  O21 O 0.39453 0.02656 0.32907 1.00000
  O22 O 0.74526 0.19190 0.32787 1.00000
  O23 O 0.98800 0.43494 0.17189 1.00000
  O24 O 0.01200 0.93494 0.32811 1.00000
  O25 O 0.68138 0.23379 0.15180 1.00000
  O26 O 0.87406 0.78410 0.17279 1.00000
  O27 O 0.85797 0.01397 0.84962 1.00000
  O28 O 0.14203 0.98603 0.15038 1.00000
  O29 O 0.25474 0.80810 0.67213 1.00000
  O30 O 0.68138 0.26621 0.65180 1.00000
  O31 O 0.74526 0.30810 0.82787 1.00000
  O32 O 0.59378 0.98665 0.20823 1.00000

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