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Ca2HfFeSi2O9F

Alexandria ALEX

Alex-ID: agm010342221 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Ca2HfFeSi2O9F
Alex-ID
agm010342221
元素数
6
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
201.32
ų
晶胞参数 a
5.4605
Å
晶胞参数 b
5.5873
Å
晶胞参数 c
7.4993
Å
α 角
104.05
°
β 角
103.50
°
γ 角
106.46
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2HfFeSi2O9F
Ca
2.00 · 12.5%
Hf
1.00 · 6.3%
Fe
1.00 · 6.3%
Si
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0182
eV/atom
形成能
-3.3601
eV/atom
校正后总能量
-133.0720
eV
原始总能量
-124.0184
eV

电子结构

间接带隙
2.9169
eV
直接带隙
2.9476
eV
费米能级态密度
0.0000
总磁矩
4.9315
μB

其他信息

原型 ID

ABCD2E2F9_6_spg1

分解产物

HfSiO4 Ca3Fe2(SiO4)3 CaF2 HfO2

计算时间

2025-02-21 20:31:41

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: agm010342221).

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 agm010342221
data_agm010342221
_cell_length_a     5.46049
_cell_length_b     5.58735
_cell_length_c     7.49926
_cell_angle_alpha  104.04971
_cell_angle_beta   103.49677
_cell_angle_gamma  106.45865
_cell_volume       201.32004
_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 0.15143 0.83738 0.81341 1.00000
  Ca2 Ca 0.84591 0.16632 0.18843 1.00000
  Hf1 Hf 0.50735 0.49571 0.48454 1.00000
  Fe1 Fe 0.50499 0.49821 0.01364 1.00000
  Si1 Si 0.18522 0.81509 0.23891 1.00000
  Si2 Si 0.81152 0.18582 0.76154 1.00000
  O1 O 0.58094 0.17281 0.87271 1.00000
  O2 O 0.19145 0.60667 0.36006 1.00000
  O3 O 0.41200 0.82574 0.12292 1.00000
  O4 O 0.81217 0.39660 0.64222 1.00000
  O5 O 0.23427 0.10994 0.38493 1.00000
  O6 O 0.10287 0.25974 0.93205 1.00000
  O7 O 0.76065 0.88832 0.61984 1.00000
  O8 O 0.89576 0.74283 0.06561 1.00000
  O9 O 0.60881 0.43399 0.25110 1.00000
  F1 F 0.39466 0.56482 0.74807 1.00000
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