Ce4Ge4BrN7O3

Alexandria ALEX

Alex-ID: agm011006345 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

Ce4Ge4BrN7O3

Alex-ID

agm011006345

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

1,282.78

Å³

晶胞参数 a

10.7785

晶胞参数 b

10.8625

晶胞参数 c

10.9562

α 角

90.00

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

Ce4Ge4BrN7O3

16.00 · 21.1%

4.00 · 5.3%

28.00 · 36.8%

12.00 · 15.8%

能量与稳定性

凸包上方能量

0.1536

eV/atom

形成能

-1.4712

eV/atom

校正后总能量

-569.4866

原始总能量

-561.0592

电子结构

间接带隙

0.0060

直接带隙

0.0060

费米能级态密度

103.7199

总磁矩

-7.9476

μB

其他信息

原型 ID

AB3C4D4E7_0_spg19

分解产物

Ce3N4 Ce2BrN2 Ge3N4 Ce11O20 Ge

计算时间

2024-08-25 00:05:24.596678

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: agm011006345).

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 agm011006345
data_agm011006345
_cell_length_a     10.77853
_cell_length_b     10.86254
_cell_length_c     10.95621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1282.77790
_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
  Ce1 Ce 0.81421 0.67983 0.55095 1.00000
  Ce2 Ce 0.10990 0.10922 0.60562 1.00000
  Ce3 Ce 0.18753 0.43867 0.68068 1.00000
  Ce4 Ce 0.44837 0.18435 0.67914 1.00000
  Ce5 Ce 0.55163 0.68435 0.82086 1.00000
  Ce6 Ce 0.81247 0.93867 0.81932 1.00000
  Ce7 Ce 0.89010 0.60922 0.89438 1.00000
  Ce8 Ce 0.18579 0.17983 0.94905 1.00000
  Ce9 Ce 0.68579 0.32017 0.05095 1.00000
  Ce10 Ce 0.39010 0.89078 0.10562 1.00000
  Ce11 Ce 0.31247 0.56133 0.18068 1.00000
  Ce12 Ce 0.05163 0.81565 0.17914 1.00000
  Ce13 Ce 0.94837 0.31565 0.32086 1.00000
  Ce14 Ce 0.68753 0.06133 0.31932 1.00000
  Ce15 Ce 0.60990 0.39078 0.39438 1.00000
  Ce16 Ce 0.31421 0.82017 0.44905 1.00000
  Ge1 Ge 0.57016 0.93026 0.56878 1.00000
  Ge2 Ge 0.74612 0.19668 0.57620 1.00000
  Ge3 Ge 0.08402 0.73876 0.69499 1.00000
  Ge4 Ge 0.30575 0.91532 0.74322 1.00000
  Ge5 Ge 0.69425 0.41532 0.75678 1.00000
  Ge6 Ge 0.91598 0.23876 0.80501 1.00000
  Ge7 Ge 0.25388 0.69668 0.92380 1.00000
  Ge8 Ge 0.42984 0.43026 0.93122 1.00000
  Ge9 Ge 0.92984 0.06974 0.06878 1.00000
  Ge10 Ge 0.75388 0.80332 0.07620 1.00000
  Ge11 Ge 0.41598 0.26124 0.19499 1.00000
  Ge12 Ge 0.19425 0.08468 0.24322 1.00000
  Ge13 Ge 0.80575 0.58468 0.25678 1.00000
  Ge14 Ge 0.58402 0.76124 0.30501 1.00000
  Ge15 Ge 0.24612 0.30332 0.42380 1.00000
  Ge16 Ge 0.07016 0.56974 0.43122 1.00000
  Br1 Br 0.42119 0.58248 0.57769 1.00000
  Br2 Br 0.57881 0.08248 0.92231 1.00000
  Br3 Br 0.07881 0.41752 0.07769 1.00000
  Br4 Br 0.92119 0.91752 0.42231 1.00000
  N1 N 0.62137 0.08702 0.53920 1.00000
  N2 N 0.28384 0.25489 0.58111 1.00000
  N3 N 0.03454 0.62393 0.58508 1.00000
  N4 N 0.63904 0.32561 0.62785 1.00000
  N5 N 0.41235 0.96042 0.62295 1.00000
  N6 N 0.17354 0.87109 0.64172 1.00000
  N7 N 0.87069 0.13785 0.67596 1.00000
  N8 N 0.12931 0.63785 0.82404 1.00000
  N9 N 0.82646 0.37109 0.85828 1.00000
  N10 N 0.58765 0.46042 0.87705 1.00000
  N11 N 0.36096 0.82561 0.87215 1.00000
  N12 N 0.96546 0.12393 0.91492 1.00000
  N13 N 0.71616 0.75489 0.91889 1.00000
  N14 N 0.37863 0.58702 0.96080 1.00000
  N15 N 0.87863 0.91298 0.03920 1.00000
  N16 N 0.21616 0.74511 0.08111 1.00000
  N17 N 0.46546 0.37607 0.08508 1.00000
  N18 N 0.86096 0.67439 0.12785 1.00000
  N19 N 0.08765 0.03958 0.12295 1.00000
  N20 N 0.32646 0.12891 0.14172 1.00000
  N21 N 0.62931 0.86215 0.17596 1.00000
  N22 N 0.37069 0.36215 0.32404 1.00000
  N23 N 0.67354 0.62891 0.35828 1.00000
  N24 N 0.91235 0.53958 0.37705 1.00000
  N25 N 0.13904 0.17439 0.37215 1.00000
  N26 N 0.53454 0.87607 0.41492 1.00000
  N27 N 0.78384 0.24511 0.41889 1.00000
  N28 N 0.12137 0.41298 0.46080 1.00000
  O1 O 0.66808 0.83296 0.66234 1.00000
  O2 O 0.74509 0.57247 0.71400 1.00000
  O3 O 0.92489 0.78111 0.74434 1.00000
  O4 O 0.07511 0.28111 0.75566 1.00000
  O5 O 0.25491 0.07247 0.78600 1.00000
  O6 O 0.33192 0.33296 0.83766 1.00000
  O7 O 0.83192 0.16704 0.16234 1.00000
  O8 O 0.75491 0.42753 0.21400 1.00000
  O9 O 0.57511 0.21889 0.24434 1.00000
  O10 O 0.42489 0.71889 0.25566 1.00000
  O11 O 0.24509 0.92753 0.28600 1.00000
  O12 O 0.16808 0.66704 0.33766 1.00000

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