GaP3(NCl3)3

Alexandria ALEX

Alex-ID: agm005227734 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

GaP3(NCl3)3

Alex-ID

agm005227734

元素数

位点数

128

空间群

P2_1/c (#14)

晶系

monoclinic

体积

3,768.14

Å³

晶胞参数 a

11.3723

晶胞参数 b

12.7980

晶胞参数 c

25.8982

α 角

88.59

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

GaP3(NCl3)3

8.00 · 6.3%

24.00 · 18.8%

72.00 · 56.3%

能量与稳定性

凸包上方能量

0.0018

eV/atom

形成能

-1.1124

eV/atom

校正后总能量

-577.5914

原始总能量

-577.5914

电子结构

间接带隙

3.8680

直接带隙

3.8680

费米能级态密度

0.0000

总磁矩

1.3837

μB

其他信息

原型 ID

AB3C3D9_16_spg14

分解产物

PNCl2 GaCl3

计算时间

2023-05-03 08:31:47.063751

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: agm005227734).

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 agm005227734
data_agm005227734
_cell_length_a     11.37227
_cell_length_b     12.79799
_cell_length_c     25.89819
_cell_angle_alpha  88.59011
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3768.13762
_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
  Ga1 Ga 0.92045 0.08549 0.87125 1.00000
  Ga2 Ga 0.07955 0.91451 0.12875 1.00000
  Ga3 Ga 0.60986 0.65556 0.11967 1.00000
  Ga4 Ga 0.10986 0.34444 0.38033 1.00000
  Ga5 Ga 0.39014 0.34444 0.88033 1.00000
  Ga6 Ga 0.57955 0.08549 0.37125 1.00000
  Ga7 Ga 0.42045 0.91451 0.62875 1.00000
  Ga8 Ga 0.89014 0.65556 0.61967 1.00000
  P1 P 0.46279 0.15373 0.12273 1.00000
  P2 P 0.67581 0.53033 0.67988 1.00000
  P3 P 0.47166 0.46787 0.62908 1.00000
  P4 P 0.69385 0.97506 0.92973 1.00000
  P5 P 0.81535 0.98065 0.31992 1.00000
  P6 P 0.83291 0.52827 0.07009 1.00000
  P7 P 0.33291 0.47173 0.42991 1.00000
  P8 P 0.53721 0.84627 0.87727 1.00000
  P9 P 0.96279 0.84627 0.37727 1.00000
  P10 P 0.02834 0.46787 0.12908 1.00000
  P11 P 0.19385 0.02494 0.57027 1.00000
  P12 P 0.32419 0.46967 0.32012 1.00000
  P13 P 0.52834 0.53213 0.37092 1.00000
  P14 P 0.80615 0.97506 0.42973 1.00000
  P15 P 0.17581 0.46967 0.82012 1.00000
  P16 P 0.03721 0.15373 0.62273 1.00000
  P17 P 0.30615 0.02494 0.07027 1.00000
  P18 P 0.66709 0.52827 0.57009 1.00000
  P19 P 0.16709 0.47173 0.92991 1.00000
  P20 P 0.68465 0.98065 0.81992 1.00000
  P21 P 0.82419 0.53033 0.17988 1.00000
  P22 P 0.97166 0.53213 0.87092 1.00000
  P23 P 0.31535 0.01935 0.18008 1.00000
  P24 P 0.18465 0.01935 0.68008 1.00000
  N1 N 0.41238 0.10718 0.17579 1.00000
  N2 N 0.26521 0.43542 0.37657 1.00000
  N3 N 0.54221 0.49781 0.67963 1.00000
  N4 N 0.58762 0.89282 0.82421 1.00000
  N5 N 0.73479 0.56458 0.62343 1.00000
  N6 N 0.45779 0.50219 0.32037 1.00000
  N7 N 0.25599 0.99218 0.62627 1.00000
  N8 N 0.23479 0.43542 0.87657 1.00000
  N9 N 0.96594 0.49513 0.07539 1.00000
  N10 N 0.59680 0.88697 0.92860 1.00000
  N11 N 0.74401 0.00782 0.37373 1.00000
  N12 N 0.09680 0.11303 0.57140 1.00000
  N13 N 0.24401 0.99218 0.12627 1.00000
  N14 N 0.76521 0.56458 0.12343 1.00000
  N15 N 0.03406 0.50487 0.92461 1.00000
  N16 N 0.90320 0.88697 0.42860 1.00000
  N17 N 0.08762 0.10718 0.67579 1.00000
  N18 N 0.46594 0.50487 0.42461 1.00000
  N19 N 0.40320 0.11303 0.07140 1.00000
  N20 N 0.95779 0.49781 0.17963 1.00000
  N21 N 0.53406 0.49513 0.57539 1.00000
  N22 N 0.75599 0.00782 0.87373 1.00000
  N23 N 0.04221 0.50219 0.82037 1.00000
  N24 N 0.91238 0.89282 0.32421 1.00000
  Cl1 Cl 0.56919 0.17878 0.44006 1.00000
  Cl2 Cl 0.67338 0.81485 0.11949 1.00000
  Cl3 Cl 0.58103 0.18682 0.30273 1.00000
  Cl4 Cl 0.18643 0.53475 0.13016 1.00000
  Cl5 Cl 0.61492 0.11271 0.79067 1.00000
  Cl6 Cl 0.77259 0.41508 0.71203 1.00000
  Cl7 Cl 0.11492 0.88729 0.70933 1.00000
  Cl8 Cl 0.88508 0.11271 0.29067 1.00000
  Cl9 Cl 0.75933 0.41241 0.53878 1.00000
  Cl10 Cl 0.37280 0.89639 0.03916 1.00000
  Cl11 Cl 0.67882 0.93002 0.47792 1.00000
  Cl12 Cl 0.45129 0.30996 0.12305 1.00000
  Cl13 Cl 0.12720 0.89639 0.53916 1.00000
  Cl14 Cl 0.43081 0.82122 0.55994 1.00000
  Cl15 Cl 0.04871 0.30996 0.62305 1.00000
  Cl16 Cl 0.36329 0.87074 0.88006 1.00000
  Cl17 Cl 0.54409 0.04303 0.63146 1.00000
  Cl18 Cl 0.74067 0.41241 0.03878 1.00000
  Cl19 Cl 0.06919 0.82122 0.05994 1.00000
  Cl20 Cl 0.56589 0.68602 0.36754 1.00000
  Cl21 Cl 0.87280 0.10361 0.46084 1.00000
  Cl22 Cl 0.81938 0.64539 0.01879 1.00000
  Cl23 Cl 0.19678 0.06069 0.23223 1.00000
  Cl24 Cl 0.27259 0.58492 0.78797 1.00000
  Cl25 Cl 0.93411 0.68602 0.86754 1.00000
  Cl26 Cl 0.82662 0.81485 0.61949 1.00000
  Cl27 Cl 0.50436 0.61070 0.18664 1.00000
  Cl28 Cl 0.04409 0.95697 0.86854 1.00000
  Cl29 Cl 0.62720 0.10361 0.96084 1.00000
  Cl30 Cl 0.69678 0.93931 0.26777 1.00000
  Cl31 Cl 0.22741 0.58492 0.28797 1.00000
  Cl32 Cl 0.08103 0.81318 0.19727 1.00000
  Cl33 Cl 0.30322 0.06069 0.73223 1.00000
  Cl34 Cl 0.41897 0.81318 0.69727 1.00000
  Cl35 Cl 0.93081 0.17878 0.94006 1.00000
  Cl36 Cl 0.80322 0.93931 0.76777 1.00000
  Cl37 Cl 0.25933 0.58759 0.96122 1.00000
  Cl38 Cl 0.81357 0.46525 0.86984 1.00000
  Cl39 Cl 0.68643 0.46525 0.36984 1.00000
  Cl40 Cl 0.17338 0.18515 0.38051 1.00000
  Cl41 Cl 0.48277 0.38709 0.95024 1.00000
  Cl42 Cl 0.98277 0.61291 0.54976 1.00000
  Cl43 Cl 0.82118 0.93002 0.97792 1.00000
  Cl44 Cl 0.30309 0.35096 0.27308 1.00000
  Cl45 Cl 0.32118 0.06998 0.52208 1.00000
  Cl46 Cl 0.31938 0.35461 0.48121 1.00000
  Cl47 Cl 0.06589 0.31398 0.13246 1.00000
  Cl48 Cl 0.99564 0.61070 0.68664 1.00000
  Cl49 Cl 0.19691 0.35096 0.77308 1.00000
  Cl50 Cl 0.00436 0.38930 0.31336 1.00000
  Cl51 Cl 0.49564 0.38930 0.81336 1.00000
  Cl52 Cl 0.95129 0.69004 0.37695 1.00000
  Cl53 Cl 0.38508 0.88729 0.20933 1.00000
  Cl54 Cl 0.95591 0.04303 0.13146 1.00000
  Cl55 Cl 0.24067 0.58759 0.46122 1.00000
  Cl56 Cl 0.45591 0.95697 0.36854 1.00000
  Cl57 Cl 0.01723 0.38709 0.45024 1.00000
  Cl58 Cl 0.91897 0.18682 0.80273 1.00000
  Cl59 Cl 0.17882 0.06998 0.02208 1.00000
  Cl60 Cl 0.51723 0.61291 0.04976 1.00000
  Cl61 Cl 0.13671 0.87074 0.38006 1.00000
  Cl62 Cl 0.31357 0.53475 0.63016 1.00000
  Cl63 Cl 0.18062 0.35461 0.98121 1.00000
  Cl64 Cl 0.32662 0.18515 0.88051 1.00000
  Cl65 Cl 0.54871 0.69004 0.87695 1.00000
  Cl66 Cl 0.63671 0.12926 0.11994 1.00000
  Cl67 Cl 0.43411 0.31398 0.63246 1.00000
  Cl68 Cl 0.72741 0.41508 0.21203 1.00000
  Cl69 Cl 0.68062 0.64539 0.51879 1.00000
  Cl70 Cl 0.69691 0.64904 0.72692 1.00000
  Cl71 Cl 0.86329 0.12926 0.61994 1.00000
  Cl72 Cl 0.80309 0.64904 0.22692 1.00000

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