PdSe3Cl11
Alexandria ALEXAlex-ID: agm008290760 · 空间群: P2_1/c (#14)
基础信息
化学式
PdSe3Cl11
Alex-ID
agm008290760
元素数
3
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,180.35
ų
晶胞参数 a
8.8408
Å
晶胞参数 b
12.9438
Å
晶胞参数 c
19.5758
Å
α 角
90.02
°
β 角
103.26
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
PdSe3Cl11
Pd
4.00 · 6.7%
Se
12.00 · 20.0%
Cl
44.00 · 73.3%
能量与稳定性
凸包上方能量
0.0400
eV/atom
形成能
-0.7593
eV/atom
校正后总能量
-163.3875
eV
原始总能量
-163.3875
eV
电子结构
间接带隙
0.4019
eV
直接带隙
0.4054
eV
费米能级态密度
2.5553
总磁矩
3.9213
μB
其他信息
原型 ID
AB3C11_30_spg14
分解产物
Pd(SeCl3)2 SeCl4 PdCl2
计算时间
2025-02-05 13:52:35
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: agm008290760).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm008290760
data_agm008290760
_cell_length_a 8.84076
_cell_length_b 12.94380
_cell_length_c 19.57580
_cell_angle_alpha 90.01755
_cell_angle_beta 103.26439
_cell_angle_gamma 89.99964
_cell_volume 2180.35494
_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
Pd1 Pd 0.68611 0.40171 0.81406 1.00000
Pd2 Pd 0.81370 0.90182 0.68595 1.00000
Pd3 Pd 0.31389 0.59829 0.18594 1.00000
Pd4 Pd 0.18630 0.09818 0.31405 1.00000
Se1 Se 0.58357 0.25089 0.93742 1.00000
Se2 Se 0.91619 0.75103 0.56252 1.00000
Se3 Se 0.41643 0.74911 0.06258 1.00000
Se4 Se 0.08381 0.24897 0.43748 1.00000
Se5 Se 0.08493 0.50354 0.12350 1.00000
Se6 Se 0.41523 0.00345 0.37647 1.00000
Se7 Se 0.56839 0.53878 0.73293 1.00000
Se8 Se 0.93154 0.03885 0.76716 1.00000
Se9 Se 0.43161 0.46122 0.26707 1.00000
Se10 Se 0.06846 0.96115 0.23284 1.00000
Se11 Se 0.91507 0.49646 0.87650 1.00000
Se12 Se 0.58477 0.99655 0.62353 1.00000
Cl1 Cl 0.74362 0.39937 0.69072 1.00000
Cl2 Cl 0.36416 0.53862 0.06517 1.00000
Cl3 Cl 0.86405 0.96146 0.56522 1.00000
Cl4 Cl 0.63584 0.46138 0.93483 1.00000
Cl5 Cl 0.96587 0.20967 0.29711 1.00000
Cl6 Cl 0.53450 0.70966 0.20291 1.00000
Cl7 Cl 0.03413 0.79033 0.70289 1.00000
Cl8 Cl 0.46550 0.29034 0.79709 1.00000
Cl9 Cl 0.94016 0.85832 0.29191 1.00000
Cl10 Cl 0.55971 0.35815 0.20802 1.00000
Cl11 Cl 0.05984 0.14168 0.70809 1.00000
Cl12 Cl 0.44029 0.64185 0.79198 1.00000
Cl13 Cl 0.86382 0.02382 0.16183 1.00000
Cl14 Cl 0.63628 0.52386 0.33807 1.00000
Cl15 Cl 0.13618 0.97618 0.83817 1.00000
Cl16 Cl 0.13595 0.03854 0.43478 1.00000
Cl17 Cl 0.60455 0.02791 0.32388 1.00000
Cl18 Cl 0.89561 0.52804 0.17609 1.00000
Cl19 Cl 0.39545 0.97209 0.67612 1.00000
Cl20 Cl 0.10439 0.47196 0.82391 1.00000
Cl21 Cl 0.36594 0.83984 0.35098 1.00000
Cl22 Cl 0.13420 0.33996 0.14901 1.00000
Cl23 Cl 0.63406 0.16016 0.64902 1.00000
Cl24 Cl 0.86580 0.66004 0.85099 1.00000
Cl25 Cl 0.07254 0.41880 0.41842 1.00000
Cl26 Cl 0.42766 0.91894 0.08174 1.00000
Cl27 Cl 0.92746 0.58120 0.58158 1.00000
Cl28 Cl 0.57234 0.08106 0.91826 1.00000
Cl29 Cl 0.22209 0.25880 0.54852 1.00000
Cl30 Cl 0.27809 0.75887 0.95155 1.00000
Cl31 Cl 0.77791 0.74120 0.45148 1.00000
Cl32 Cl 0.72191 0.24113 0.04845 1.00000
Cl33 Cl 0.85362 0.23181 0.46221 1.00000
Cl34 Cl 0.64656 0.73202 0.03779 1.00000
Cl35 Cl 0.14638 0.76819 0.53779 1.00000
Cl36 Cl 0.35344 0.26798 0.96221 1.00000
Cl37 Cl 0.25638 0.60063 0.30928 1.00000
Cl38 Cl 0.24369 0.10052 0.19063 1.00000
Cl39 Cl 0.85253 0.27063 0.88047 1.00000
Cl40 Cl 0.64714 0.77081 0.61942 1.00000
Cl41 Cl 0.14747 0.72937 0.11953 1.00000
Cl42 Cl 0.35286 0.22919 0.38058 1.00000
Cl43 Cl 0.36372 0.47614 0.66193 1.00000
Cl44 Cl 0.75631 0.89948 0.80937 1.00000
