Ta3MnBr7O2

Alexandria ALEX

Alex-ID: agm020053363 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ta3MnBr7O2

Alex-ID

agm020053363

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

1,489.60

Å³

晶胞参数 a

10.8131

晶胞参数 b

10.8484

晶胞参数 c

13.0190

α 角

92.81

β 角

92.97

γ 角

101.89

组成

元素组成（原子分数）

组成信息

化学式

Ta3MnBr7O2

12.00 · 23.1%

4.00 · 7.7%

28.00 · 53.8%

8.00 · 15.4%

能量与稳定性

凸包上方能量

0.0007

eV/atom

形成能

-1.3959

eV/atom

校正后总能量

-338.0020

原始总能量

-325.6603

电子结构

间接带隙

0.6482

直接带隙

0.7207

费米能级态密度

-0.7507

总磁矩

19.8240

μB

其他信息

原型 ID

AB2C3D7_16_spg15

分解产物

Mn7Br12O Ta2Br5 TaMn Ta2O5

计算时间

2025-03-07 18:12:25.737410

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: agm020053363).

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 agm020053363
data_agm020053363
_cell_length_a     10.81306
_cell_length_b     10.84839
_cell_length_c     13.01897
_cell_angle_alpha  92.81403
_cell_angle_beta   92.97445
_cell_angle_gamma  101.89174
_cell_volume       1489.59614
_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
  Ta1 Ta 0.43931 0.82997 0.88969 1.00000
  Ta2 Ta 0.09519 0.63368 0.38267 1.00000
  Ta3 Ta 0.36421 0.05807 0.94394 1.00000
  Ta4 Ta 0.82967 0.43909 0.38923 1.00000
  Ta5 Ta 0.05878 0.36484 0.44448 1.00000
  Ta6 Ta 0.93926 0.63291 0.55624 1.00000
  Ta7 Ta 0.55846 0.16721 0.11030 1.00000
  Ta8 Ta 0.90726 0.37268 0.61139 1.00000
  Ta9 Ta 0.16759 0.55867 0.61074 1.00000
  Ta10 Ta 0.63395 0.09487 0.88275 1.00000
  Ta11 Ta 0.63351 0.93979 0.05676 1.00000
  Ta12 Ta 0.37233 0.90732 0.11140 1.00000
  Mn1 Mn 0.12012 0.87769 0.74900 1.00000
  Mn2 Mn 0.98918 0.04182 0.51956 1.00000
  Mn3 Mn 0.87894 0.12130 0.24932 1.00000
  Mn4 Mn 0.04006 0.98904 0.01854 1.00000
  Br1 Br 0.31003 0.71118 0.49157 1.00000
  Br2 Br 0.62273 0.37467 0.24924 1.00000
  Br3 Br 0.42009 0.08431 0.25923 1.00000
  Br4 Br 0.62268 0.71957 0.95211 1.00000
  Br5 Br 0.11447 0.14451 0.35922 1.00000
  Br6 Br 0.28223 0.37970 0.54716 1.00000
  Br7 Br 0.53839 0.80146 0.20964 1.00000
  Br8 Br 0.37547 0.62341 0.75019 1.00000
  Br9 Br 0.19856 0.46019 0.29120 1.00000
  Br10 Br 0.99376 0.77953 0.90421 1.00000
  Br11 Br 0.37861 0.28086 0.04572 1.00000
  Br12 Br 0.80032 0.53776 0.70888 1.00000
  Br13 Br 0.18844 0.80895 0.24713 1.00000
  Br14 Br 0.20814 0.01157 0.59504 1.00000
  Br15 Br 0.28979 0.68984 0.00831 1.00000
  Br16 Br 0.14270 0.11301 0.85790 1.00000
  Br17 Br 0.01303 0.20802 0.09516 1.00000
  Br18 Br 0.71130 0.30924 0.99104 1.00000
  Br19 Br 0.91345 0.57686 0.23820 1.00000
  Br20 Br 0.57749 0.91345 0.73882 1.00000
  Br21 Br 0.08456 0.42060 0.75974 1.00000
  Br22 Br 0.85663 0.88370 0.14245 1.00000
  Br23 Br 0.45955 0.19717 0.79042 1.00000
  Br24 Br 0.88257 0.85535 0.64102 1.00000
  Br25 Br 0.71836 0.62157 0.45072 1.00000
  Br26 Br 0.77953 0.99573 0.40449 1.00000
  Br27 Br 0.68927 0.28989 0.50781 1.00000
  Br28 Br 0.80899 0.18828 0.74680 1.00000
  O1 O 0.75159 0.01958 0.95182 1.00000
  O2 O 0.01916 0.75048 0.45120 1.00000
  O3 O 0.90678 0.30577 0.33924 1.00000
  O4 O 0.69596 0.09359 0.15851 1.00000
  O5 O 0.30516 0.90628 0.83916 1.00000
  O6 O 0.97979 0.24023 0.54643 1.00000
  O7 O 0.09329 0.69547 0.65839 1.00000
  O8 O 0.23931 0.97923 0.04584 1.00000

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