SrMg3GeN4

Alexandria ALEX

Alex-ID: agm021782964 · 空间群: I4_1/a (#88)

Alexandria Database API

基础信息

化学式

SrMg3GeN4

Alex-ID

agm021782964

元素数

位点数

空间群

I4_1/a (#88)

晶系

tetragonal

体积

967.03

Å³

晶胞参数 a

10.8435

晶胞参数 b

10.8435

晶胞参数 c

10.8435

α 角

113.67

β 角

113.67

γ 角

101.36

组成

元素组成（原子分数）

组成信息

化学式

SrMg3GeN4

8.00 · 11.1%

24.00 · 33.3%

8.00 · 11.1%

32.00 · 44.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8923

eV/atom

校正后总能量

-407.4521

原始总能量

-407.4521

电子结构

间接带隙

2.0829

直接带隙

2.1828

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D4_17_spg88

分解产物

SrMg3GeN4

计算时间

2024-11-02 06:20:26.461874

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: agm021782964).

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 agm021782964
data_agm021782964
_cell_length_a     10.84351
_cell_length_b     10.84351
_cell_length_c     10.84351
_cell_angle_alpha  113.67438
_cell_angle_beta   113.67438
_cell_angle_gamma  101.35710
_cell_volume       967.03016
_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 0.18869 0.68727 0.98465 1.00000
  Sr2 Sr 0.70261 0.20404 0.01535 1.00000
  Sr3 Sr 0.43727 0.95261 0.99858 1.00000
  Sr4 Sr 0.95404 0.43869 0.00142 1.00000
  Sr5 Sr 0.56131 0.56273 0.51535 1.00000
  Sr6 Sr 0.04739 0.04596 0.48465 1.00000
  Sr7 Sr 0.31273 0.29739 0.50142 1.00000
  Sr8 Sr 0.79596 0.81131 0.49858 1.00000
  Mg1 Mg 0.91178 0.78126 0.81819 1.00000
  Mg2 Mg 0.96307 0.09359 0.18181 1.00000
  Mg3 Mg 0.53126 0.21307 0.36948 1.00000
  Mg4 Mg 0.84359 0.16178 0.63052 1.00000
  Mg5 Mg 0.83822 0.46874 0.68181 1.00000
  Mg6 Mg 0.78693 0.15641 0.31819 1.00000
  Mg7 Mg 0.21874 0.03693 0.13052 1.00000
  Mg8 Mg 0.90641 0.08822 0.86948 1.00000
  Mg9 Mg 0.15988 0.31786 0.86329 1.00000
  Mg10 Mg 0.45457 0.29660 0.13671 1.00000
  Mg11 Mg 0.06786 0.70457 0.65798 1.00000
  Mg12 Mg 0.04660 0.40988 0.34202 1.00000
  Mg13 Mg 0.59012 0.93214 0.63671 1.00000
  Mg14 Mg 0.29543 0.95340 0.36329 1.00000
  Mg15 Mg 0.68214 0.54543 0.84202 1.00000
  Mg16 Mg 0.70340 0.84012 0.15798 1.00000
  Mg17 Mg 0.45771 0.59459 0.18172 1.00000
  Mg18 Mg 0.41287 0.27599 0.81828 1.00000
  Mg19 Mg 0.34459 0.66287 0.63688 1.00000
  Mg20 Mg 0.02599 0.70771 0.36312 1.00000
  Mg21 Mg 0.29229 0.65541 0.31828 1.00000
  Mg22 Mg 0.33713 0.97401 0.68172 1.00000
  Mg23 Mg 0.40541 0.58713 0.86312 1.00000
  Mg24 Mg 0.72401 0.54229 0.13688 1.00000
  Ge1 Ge 0.98893 0.78539 0.14072 1.00000
  Ge2 Ge 0.64466 0.84821 0.85928 1.00000
  Ge3 Ge 0.53539 0.89466 0.29645 1.00000
  Ge4 Ge 0.59821 0.23893 0.70355 1.00000
  Ge5 Ge 0.76107 0.46461 0.35928 1.00000
  Ge6 Ge 0.10534 0.40179 0.64072 1.00000
  Ge7 Ge 0.21461 0.35534 0.20355 1.00000
  Ge8 Ge 0.15179 0.01107 0.79645 1.00000
  N1 N 0.13755 0.73104 0.24771 1.00000
  N2 N 0.48333 0.88984 0.75229 1.00000
  N3 N 0.48104 0.73333 0.09349 1.00000
  N4 N 0.63984 0.38755 0.90651 1.00000
  N5 N 0.61245 0.51896 0.25229 1.00000
  N6 N 0.26667 0.36016 0.74771 1.00000
  N7 N 0.26896 0.51667 0.40651 1.00000
  N8 N 0.11016 0.86245 0.59349 1.00000
  N9 N 0.99270 0.38193 0.73409 1.00000
  N10 N 0.64783 0.25861 0.26591 1.00000
  N11 N 0.13193 0.89783 0.88922 1.00000
  N12 N 0.00861 0.24270 0.11078 1.00000
  N13 N 0.75730 0.86807 0.76591 1.00000
  N14 N 0.10217 0.99139 0.23409 1.00000
  N15 N 0.61807 0.35217 0.61078 1.00000
  N16 N 0.74139 0.00730 0.38922 1.00000
  N17 N 0.90744 0.65389 0.92092 1.00000
  N18 N 0.73297 0.98652 0.07908 1.00000
  N19 N 0.40389 0.98297 0.24646 1.00000
  N20 N 0.73652 0.15744 0.75354 1.00000
  N21 N 0.84256 0.59611 0.57908 1.00000
  N22 N 0.01703 0.26348 0.42092 1.00000
  N23 N 0.34611 0.26703 0.25354 1.00000
  N24 N 0.01348 0.09256 0.74646 1.00000
  N25 N 0.24224 0.45753 0.10267 1.00000
  N26 N 0.35486 0.13957 0.89733 1.00000
  N27 N 0.20753 0.60486 0.71529 1.00000
  N28 N 0.88957 0.49224 0.28471 1.00000
  N29 N 0.50776 0.79247 0.39733 1.00000
  N30 N 0.39514 0.11043 0.60267 1.00000
  N31 N 0.54247 0.64514 0.78471 1.00000
  N32 N 0.86043 0.75776 0.21529 1.00000

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