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BaH2PdN4O9

Alexandria ALEX

Alex-ID: agm005283520 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
BaH2PdN4O9
Alex-ID
agm005283520
元素数
5
位点数
68
空间群
P2_1/c (#14)
晶系
monoclinic
体积
949.55
ų
晶胞参数 a
10.8627
Å
晶胞参数 b
7.8896
Å
晶胞参数 c
14.6840
Å
α 角
90.00
°
β 角
131.01
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaH2PdN4O9
Ba
4.00 · 5.9%
H
8.00 · 11.8%
Pd
4.00 · 5.9%
N
16.00 · 23.5%
O
36.00 · 52.9%

能量与稳定性

凸包上方能量
0.0481
eV/atom
形成能
-1.2529
eV/atom
校正后总能量
-445.3104
eV
原始总能量
-420.0279
eV

电子结构

间接带隙
2.1568
eV
直接带隙
2.1675
eV
费米能级态密度
0.0000
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2D4E9_11_spg14

分解产物

Ba(NO3)2 H2O Pd(NO)2

计算时间

2024-10-19 07:24:56

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: agm005283520).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005283520
data_agm005283520
_cell_length_a     10.86267
_cell_length_b     7.88963
_cell_length_c     14.68398
_cell_angle_alpha  90.00000
_cell_angle_beta   131.01471
_cell_angle_gamma  90.00000
_cell_volume       949.55436
_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
  Ba1 Ba 0.81467 0.59139 0.70238 1.00000
  Ba2 Ba 0.81467 0.90861 0.20238 1.00000
  Ba3 Ba 0.18533 0.40861 0.29762 1.00000
  Ba4 Ba 0.18533 0.09139 0.79762 1.00000
  H1 H 0.15433 0.72021 0.96918 1.00000
  H2 H 0.15433 0.77979 0.46918 1.00000
  H3 H 0.84567 0.27979 0.03082 1.00000
  H4 H 0.84567 0.22021 0.53082 1.00000
  H5 H 0.17835 0.52618 0.99359 1.00000
  H6 H 0.17835 0.97382 0.49359 1.00000
  H7 H 0.82165 0.47382 0.00641 1.00000
  H8 H 0.82165 0.02618 0.50641 1.00000
  Pd1 Pd 0.64010 0.10634 0.75477 1.00000
  Pd2 Pd 0.64010 0.39366 0.25477 1.00000
  Pd3 Pd 0.35990 0.89366 0.24523 1.00000
  Pd4 Pd 0.35990 0.60634 0.74523 1.00000
  N1 N 0.83369 0.09763 0.75948 1.00000
  N2 N 0.83369 0.40237 0.25948 1.00000
  N3 N 0.16631 0.90237 0.24052 1.00000
  N4 N 0.16631 0.59763 0.74052 1.00000
  N5 N 0.49531 0.22045 0.58718 1.00000
  N6 N 0.49531 0.27955 0.08718 1.00000
  N7 N 0.50469 0.77955 0.41282 1.00000
  N8 N 0.50469 0.72045 0.91282 1.00000
  N9 N 0.45140 0.11801 0.75495 1.00000
  N10 N 0.45140 0.38199 0.25495 1.00000
  N11 N 0.54860 0.88199 0.24505 1.00000
  N12 N 0.54860 0.61801 0.74505 1.00000
  N13 N 0.77825 0.98706 0.92098 1.00000
  N14 N 0.77825 0.51294 0.42098 1.00000
  N15 N 0.22175 0.01294 0.07902 1.00000
  N16 N 0.22175 0.48706 0.57902 1.00000
  O1 O 0.88887 0.95945 0.75820 1.00000
  O2 O 0.88887 0.54055 0.25820 1.00000
  O3 O 0.11113 0.04055 0.24180 1.00000
  O4 O 0.11113 0.45945 0.74180 1.00000
  O5 O 0.90290 0.23229 0.76819 1.00000
  O6 O 0.90290 0.26771 0.26819 1.00000
  O7 O 0.09710 0.76771 0.23181 1.00000
  O8 O 0.09710 0.73229 0.73181 1.00000
  O9 O 0.54297 0.35215 0.57054 1.00000
  O10 O 0.54297 0.14785 0.07054 1.00000
  O11 O 0.45703 0.64785 0.42946 1.00000
  O12 O 0.45703 0.85215 0.92946 1.00000
  O13 O 0.35713 0.16249 0.50208 1.00000
  O14 O 0.35713 0.33751 0.00208 1.00000
  O15 O 0.64287 0.83751 0.49792 1.00000
  O16 O 0.64287 0.66249 0.99792 1.00000
  O17 O 0.33043 0.02165 0.68848 1.00000
  O18 O 0.33043 0.47835 0.18848 1.00000
  O19 O 0.66957 0.97835 0.31152 1.00000
  O20 O 0.66957 0.52165 0.81152 1.00000
  O21 O 0.46032 0.21860 0.82479 1.00000
  O22 O 0.46032 0.28140 0.32479 1.00000
  O23 O 0.53968 0.78140 0.17521 1.00000
  O24 O 0.53968 0.71860 0.67521 1.00000
  O25 O 0.84384 0.84972 0.93625 1.00000
  O26 O 0.84384 0.65028 0.43625 1.00000
  O27 O 0.15616 0.15028 0.06375 1.00000
  O28 O 0.15616 0.34972 0.56375 1.00000
  O29 O 0.78588 0.05140 0.00363 1.00000
  O30 O 0.78588 0.44860 0.50363 1.00000
  O31 O 0.21412 0.94860 0.99637 1.00000
  O32 O 0.21412 0.55140 0.49637 1.00000
  O33 O 0.09780 0.61069 0.93586 1.00000
  O34 O 0.09780 0.88931 0.43586 1.00000
  O35 O 0.90220 0.38931 0.06414 1.00000
  O36 O 0.90220 0.11069 0.56414 1.00000
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