Cd85Pd27
Alexandria ALEXAlex-ID: agm006229152 · 空间群: Fmm2 (#42)
基础信息
化学式
Cd85Pd27
Alex-ID
agm006229152
元素数
2
位点数
112
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
2,191.05
ų
晶胞参数 a
8.7852
Å
晶胞参数 b
8.7852
Å
晶胞参数 c
30.5849
Å
α 角
95.46
°
β 角
95.46
°
γ 角
109.76
°
组成
元素组成（原子分数）
组成信息
化学式
Cd85Pd27
Cd
85.00 · 75.9%
Pd
27.00 · 24.1%
能量与稳定性
凸包上方能量
0.0056
eV/atom
形成能
-0.2278
eV/atom
校正后总能量
-244.2275
eV
原始总能量
-244.2274
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0233
eV
费米能级态密度
49.4530
总磁矩
0.0000
μB
其他信息
原型 ID
A27B85_0_spg42
分解产物
Cd2Pd Cd9Pd2
计算时间
2024-10-21 16:48:25
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: agm006229152).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006229152
data_agm006229152
_cell_length_a 8.78519
_cell_length_b 8.78519
_cell_length_c 30.58487
_cell_angle_alpha 95.45564
_cell_angle_beta 95.45564
_cell_angle_gamma 109.75567
_cell_volume 2191.04738
_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
Cd1 Cd 0.33874 0.71435 0.77964 1.00000
Cd2 Cd 0.19286 0.55083 0.44748 1.00000
Cd3 Cd 0.55083 0.19286 0.44748 1.00000
Cd4 Cd 0.26566 0.26566 0.09445 1.00000
Cd5 Cd 0.29110 0.05879 0.23024 1.00000
Cd6 Cd 0.40072 0.40072 0.38087 1.00000
Cd7 Cd 0.87714 0.65567 0.61904 1.00000
Cd8 Cd 0.78009 0.78009 0.14610 1.00000
Cd9 Cd 0.82855 0.06086 0.76976 1.00000
Cd10 Cd 0.10336 0.74539 0.55252 1.00000
Cd11 Cd 0.90571 0.15575 0.07923 1.00000
Cd12 Cd 0.79886 0.44272 0.91383 1.00000
Cd13 Cd 0.39548 0.76827 0.38599 1.00000
Cd14 Cd 0.01985 0.01985 0.61913 1.00000
Cd15 Cd 0.93471 0.55910 0.22036 1.00000
Cd16 Cd 0.93997 0.31454 1.00000 1.00000
Cd17 Cd 0.79816 0.54532 0.30483 1.00000
Cd18 Cd 0.60860 0.98388 0.83641 1.00000
Cd19 Cd 0.98388 0.60860 0.83641 1.00000
Cd20 Cd 0.52790 0.88451 0.70437 1.00000
Cd21 Cd 0.54532 0.79816 0.30483 1.00000
Cd22 Cd 0.65305 0.41917 0.15215 1.00000
Cd23 Cd 0.07653 0.82648 0.92077 1.00000
Cd24 Cd 0.49334 0.24050 0.69517 1.00000
Cd25 Cd 0.14686 0.50265 0.93495 1.00000
Cd26 Cd 0.53337 0.53337 0.47320 1.00000
Cd27 Cd 0.14747 0.77219 0.16359 1.00000
Cd28 Cd 0.26702 0.50090 0.84785 1.00000
Cd29 Cd 0.90473 0.25527 0.46723 1.00000
Cd30 Cd 0.15575 0.90571 0.07923 1.00000
Cd31 Cd 0.15356 0.15356 0.71361 1.00000
Cd32 Cd 0.82552 0.18145 0.68253 1.00000
Cd33 Cd 0.35476 0.35476 0.19044 1.00000
Cd34 Cd 0.67064 0.44885 0.00000 1.00000
Cd35 Cd 0.63399 0.63399 0.85390 1.00000
Cd36 Cd 0.06017 0.06017 0.52680 1.00000
Cd37 Cd 0.38227 0.00949 0.61401 1.00000
Cd38 Cd 0.05879 0.29110 0.23024 1.00000
Cd39 Cd 0.65567 0.87714 0.61904 1.00000
Cd40 Cd 0.78803 0.43750 0.53277 1.00000
Cd41 Cd 0.89650 0.89650 0.33026 1.00000
Cd42 Cd 0.69343 0.69343 0.76488 1.00000
Cd43 Cd 0.71435 0.33874 0.77964 1.00000
Cd44 Cd 0.53035 0.53035 0.57367 1.00000
Cd45 Cd 0.49892 0.14299 0.31747 1.00000
Cd46 Cd 0.16433 0.16433 0.80956 1.00000
Cd47 Cd 0.25527 0.90473 0.46723 1.00000
Cd48 Cd 0.30576 0.30576 0.00000 1.00000
Cd49 Cd 0.43750 0.78803 0.53277 1.00000
Cd50 Cd 0.55910 0.93471 0.22036 1.00000
Cd51 Cd 0.50265 0.14686 0.93495 1.00000
Cd52 Cd 0.80474 0.80474 0.04869 1.00000
Cd53 Cd 0.74539 0.10336 0.55252 1.00000
Cd54 Cd 0.43995 0.43995 0.28639 1.00000
Cd55 Cd 0.95668 0.95668 0.42633 1.00000
Cd56 Cd 0.52889 0.88504 0.08617 1.00000
Cd57 Cd 0.42804 0.18847 0.53741 1.00000
Cd58 Cd 0.92855 0.92855 0.23512 1.00000
Cd59 Cd 0.44272 0.79886 0.91383 1.00000
Cd60 Cd 0.25810 0.03663 0.38096 1.00000
Cd61 Cd 0.88451 0.52790 0.70437 1.00000
Cd62 Cd 0.24050 0.49334 0.69517 1.00000
Cd63 Cd 0.06086 0.82855 0.76976 1.00000
Cd64 Cd 0.21192 0.56771 0.06505 1.00000
Cd65 Cd 0.14299 0.49892 0.31747 1.00000
Cd66 Cd 0.18013 0.82353 0.29563 1.00000
Cd67 Cd 0.76827 0.39548 0.38599 1.00000
Cd68 Cd 0.00949 0.38227 0.61401 1.00000
Cd69 Cd 0.56771 0.21192 0.06505 1.00000
Cd70 Cd 0.17121 0.17121 0.90555 1.00000
Cd71 Cd 0.89064 0.65106 0.46259 1.00000
Cd72 Cd 0.56624 0.56624 0.66974 1.00000
Cd73 Cd 0.18145 0.82552 0.68253 1.00000
Cd74 Cd 0.50090 0.26702 0.84785 1.00000
Cd75 Cd 0.77219 0.14747 0.16359 1.00000
Cd76 Cd 0.88504 0.52889 0.08617 1.00000
Cd77 Cd 0.41917 0.65305 0.15215 1.00000
Cd78 Cd 0.03663 0.25810 0.38096 1.00000
Cd79 Cd 0.18847 0.42804 0.53741 1.00000
Cd80 Cd 0.44885 0.67064 0.00000 1.00000
Cd81 Cd 0.82353 0.18013 0.29563 1.00000
Cd82 Cd 0.65106 0.89064 0.46259 1.00000
Cd83 Cd 0.75605 0.75605 0.95131 1.00000
Cd84 Cd 0.82648 0.07653 0.92077 1.00000
Cd85 Cd 0.31454 0.93997 1.00000 1.00000
Pd1 Pd 0.78413 0.78413 0.53923 1.00000
Pd2 Pd 0.42447 0.07609 0.14745 1.00000
Pd3 Pd 0.16710 0.16710 0.30528 1.00000
Pd4 Pd 0.04894 0.39709 0.76530 1.00000
Pd5 Pd 0.07609 0.42447 0.14745 1.00000
Pd6 Pd 0.02698 0.02698 1.00000 1.00000
Pd7 Pd 0.24490 0.24490 0.46077 1.00000
Pd8 Pd 0.66115 0.01292 0.00000 1.00000
Pd9 Pd 0.90906 0.90906 0.84561 1.00000
Pd10 Pd 0.66621 0.31240 0.61795 1.00000
Pd11 Pd 0.04826 0.69445 0.38205 1.00000
Pd12 Pd 0.86182 0.86182 0.69472 1.00000
Pd13 Pd 0.92865 0.27702 0.85255 1.00000
Pd14 Pd 0.68047 0.68047 0.38367 1.00000
Pd15 Pd 0.54015 0.54015 0.07671 1.00000
Pd16 Pd 0.28364 0.63179 0.23470 1.00000
Pd17 Pd 0.06346 0.06346 0.15439 1.00000
Pd18 Pd 0.64589 0.64589 0.22878 1.00000
Pd19 Pd 0.46345 0.46345 0.92329 1.00000
Pd20 Pd 0.69445 0.04826 0.38205 1.00000
Pd21 Pd 0.01292 0.66115 0.00000 1.00000
Pd22 Pd 0.29679 0.29679 0.61633 1.00000
Pd23 Pd 0.39709 0.04894 0.76530 1.00000
Pd24 Pd 0.27702 0.92865 0.85255 1.00000
Pd25 Pd 0.31240 0.66621 0.61795 1.00000
Pd26 Pd 0.63179 0.28364 0.23470 1.00000
Pd27 Pd 0.41711 0.41711 0.77122 1.00000
