PmHf(H4Pd)2

Alexandria ALEX

Alex-ID: agm007409811 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PmHf(H4Pd)2

Alex-ID

agm007409811

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

112.70

Å³

晶胞参数 a

4.4919

晶胞参数 b

5.0414

晶胞参数 c

6.3897

α 角

63.19

β 角

70.39

γ 角

62.10

组成

元素组成（原子分数）

组成信息

化学式

PmHf(H4Pd)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1089

eV/atom

形成能

-0.3758

eV/atom

校正后总能量

-55.5173

原始总能量

-55.5173

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.3796

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_282_spg2

分解产物

HfPd3 Hf4H15 PmH4Pd H2

计算时间

2025-05-28 04:06:41

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: agm007409811).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007409811
data_agm007409811
_cell_length_a     4.49187
_cell_length_b     5.04139
_cell_length_c     6.38974
_cell_angle_alpha  63.19227
_cell_angle_beta   70.38552
_cell_angle_gamma  62.09751
_cell_volume       112.69819
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  H1 H 0.99633 0.73760 0.40621 1.00000
  H2 H 0.11245 0.53213 0.79727 1.00000
  H3 H 0.00367 0.26240 0.59379 1.00000
  H4 H 0.56142 0.52987 0.79519 1.00000
  H5 H 0.43858 0.47013 0.20481 1.00000
  H6 H 0.53567 0.08001 0.81512 1.00000
  H7 H 0.46433 0.91999 0.18488 1.00000
  H8 H 0.88755 0.46787 0.20273 1.00000
  Pd1 Pd 0.75853 0.82946 0.64681 1.00000
  Pd2 Pd 0.24147 0.17054 0.35319 1.00000

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