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CaAc(H3Pt)2

Alexandria ALEX

Alex-ID: agm007808023 · 空间群: P-1 (#2)

基础信息

化学式
CaAc(H3Pt)2
Alex-ID
agm007808023
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
266.01
ų
晶胞参数 a
6.2178
Å
晶胞参数 b
6.4745
Å
晶胞参数 c
7.8198
Å
α 角
109.07
°
β 角
112.44
°
γ 角
95.55
°

组成

元素组成(原子分数)
组成信息
化学式
CaAc(H3Pt)2
Ca
2.00 · 10.0%
Ac
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-0.6442
eV/atom
校正后总能量
-88.3329
eV
原始总能量
-88.3329
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0728
eV
费米能级态密度
3.3477
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_668_spg15

分解产物

CaAc(H3Pt)2

计算时间

2025-01-04 08:06:00

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: agm007808023).

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 agm007808023
data_agm007808023
_cell_length_a     6.21782
_cell_length_b     6.47453
_cell_length_c     7.81985
_cell_angle_alpha  109.07183
_cell_angle_beta   112.44119
_cell_angle_gamma  95.55112
_cell_volume       266.01157
_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
  Ca1 Ca 0.89204 0.61146 0.25733 1.00000
  Ca2 Ca 0.10789 0.38855 0.74271 1.00000
  Ac1 Ac 0.36690 0.11770 0.23200 1.00000
  Ac2 Ac 0.63312 0.88246 0.76805 1.00000
  H1 H 0.92445 0.87523 0.11428 1.00000
  H2 H 0.32658 0.82641 0.40505 1.00000
  H3 H 0.07560 0.12479 0.88577 1.00000
  H4 H 0.67320 0.17343 0.59481 1.00000
  H5 H 0.82412 0.33937 0.93681 1.00000
  H6 H 0.62199 0.59717 0.43215 1.00000
  H7 H 0.17667 0.66125 0.06309 1.00000
  H8 H 0.37731 0.40212 0.56789 1.00000
  H9 H 0.83598 0.33547 0.39658 1.00000
  H10 H 0.44265 0.42173 0.08638 1.00000
  H11 H 0.16400 0.66449 0.60342 1.00000
  H12 H 0.55759 0.57845 0.91368 1.00000
  Pt1 Pt 0.60457 0.37195 0.75058 1.00000
  Pt2 Pt 0.12213 0.89695 0.74353 1.00000
  Pt3 Pt 0.39542 0.62802 0.24942 1.00000
  Pt4 Pt 0.87781 0.10301 0.25646 1.00000
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