Na2H5Pd
Alexandria ALEXAlex-ID: agm090892267 · 空间群: C2/m (#12)
基础信息
化学式
Na2H5Pd
Alex-ID
agm090892267
元素数
3
位点数
64
空间群
C2/m (#12)
晶系
monoclinic
体积
742.25
ų
晶胞参数 a
5.0533
Å
晶胞参数 b
8.8761
Å
晶胞参数 c
16.7487
Å
α 角
82.04
°
β 角
93.43
°
γ 角
92.42
°
组成
元素组成（原子分数）
组成信息
化学式
Na2H5Pd
Na
16.00 · 25.0%
H
40.00 · 62.5%
Pd
8.00 · 12.5%
能量与稳定性
凸包上方能量
0.0042
eV/atom
形成能
-0.2940
eV/atom
校正后总能量
-211.0507
eV
原始总能量
-211.0507
eV
电子结构
间接带隙
2.6207
eV
直接带隙
2.7582
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C5_3435_spg12
分解产物
Na2H6Pd Na2H4Pd
计算时间
2025-05-27 01:38:08
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: agm090892267).
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 agm090892267
data_agm090892267
_cell_length_a 5.05330
_cell_length_b 8.87615
_cell_length_c 16.74871
_cell_angle_alpha 82.04359
_cell_angle_beta 93.42518
_cell_angle_gamma 92.41545
_cell_volume 742.24648
_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
Na1 Na 0.76048 0.81362 0.81479 1.00000
Na2 Na 0.74000 0.93641 0.43493 1.00000
Na3 Na 0.75881 0.18970 0.68954 1.00000
Na4 Na 0.74074 0.06054 0.06046 1.00000
Na5 Na 0.24119 0.81030 0.31046 1.00000
Na6 Na 0.25926 0.93946 0.93954 1.00000
Na7 Na 0.23952 0.18638 0.18521 1.00000
Na8 Na 0.26000 0.06359 0.56507 1.00000
Na9 Na 0.23991 0.31152 0.81049 1.00000
Na10 Na 0.25994 0.43866 0.43955 1.00000
Na11 Na 0.23866 0.68749 0.68523 1.00000
Na12 Na 0.26071 0.56285 0.06508 1.00000
Na13 Na 0.76134 0.31251 0.31477 1.00000
Na14 Na 0.73929 0.43715 0.93492 1.00000
Na15 Na 0.76009 0.68848 0.18951 1.00000
Na16 Na 0.74006 0.56134 0.56045 1.00000
H1 H 0.75949 0.04463 0.57109 1.00000
H2 H 0.50470 0.82209 0.56531 1.00000
H3 H 0.73909 0.70647 0.67897 1.00000
H4 H 0.99403 0.92916 0.68478 1.00000
H5 H 0.76213 0.95950 0.93361 1.00000
H6 H 0.96376 0.31721 0.06637 1.00000
H7 H 0.73677 0.29144 0.81624 1.00000
H8 H 0.98677 0.07169 0.82212 1.00000
H9 H 0.23787 0.04050 0.06639 1.00000
H10 H 0.03624 0.68279 0.93363 1.00000
H11 H 0.26323 0.70856 0.18376 1.00000
H12 H 0.01323 0.92831 0.17788 1.00000
H13 H 0.24051 0.95537 0.42891 1.00000
H14 H 0.49530 0.17791 0.43469 1.00000
H15 H 0.26091 0.29353 0.32103 1.00000
H16 H 0.00597 0.07084 0.31522 1.00000
H17 H 0.23691 0.54154 0.56620 1.00000
H18 H 0.03693 0.18182 0.43338 1.00000
H19 H 0.26152 0.20978 0.68378 1.00000
H20 H 0.01226 0.42979 0.67784 1.00000
H21 H 0.23970 0.45636 0.92894 1.00000
H22 H 0.49462 0.67885 0.93475 1.00000
H23 H 0.25986 0.79465 0.82123 1.00000
H24 H 0.46333 0.56817 0.81650 1.00000
H25 H 0.76030 0.54364 0.07106 1.00000
H26 H 0.50538 0.32115 0.06525 1.00000
H27 H 0.74014 0.20535 0.17877 1.00000
H28 H 0.53667 0.43183 0.18350 1.00000
H29 H 0.76309 0.45846 0.43380 1.00000
H30 H 0.96307 0.81818 0.56662 1.00000
H31 H 0.73848 0.79022 0.31622 1.00000
H32 H 0.98774 0.57021 0.32216 1.00000
H33 H 0.48780 0.82077 0.07223 1.00000
H34 H 0.46442 0.06697 0.31652 1.00000
H35 H 0.53558 0.93303 0.68348 1.00000
H36 H 0.51220 0.17923 0.92777 1.00000
H37 H 0.99523 0.42791 0.18464 1.00000
H38 H 0.51383 0.67847 0.42786 1.00000
H39 H 0.48617 0.32153 0.57214 1.00000
H40 H 0.00477 0.57209 0.81536 1.00000
Pd1 Pd 0.74933 0.87560 0.62505 1.00000
Pd2 Pd 0.74944 0.12546 0.87492 1.00000
Pd3 Pd 0.25056 0.87454 0.12508 1.00000
Pd4 Pd 0.25067 0.12440 0.37495 1.00000
Pd5 Pd 0.24923 0.37566 0.62501 1.00000
Pd6 Pd 0.24976 0.62548 0.87506 1.00000
Pd7 Pd 0.75024 0.37452 0.12494 1.00000
Pd8 Pd 0.75077 0.62434 0.37499 1.00000
