HfCr3Sn2(PO4)6

Alexandria ALEX

Alex-ID: agm010946953 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

HfCr3Sn2(PO4)6

Alex-ID

agm010946953

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

487.73

Å³

晶胞参数 a

9.0300

晶胞参数 b

9.0300

晶胞参数 c

9.0300

α 角

57.25

β 角

57.25

γ 角

57.25

组成

元素组成（原子分数）

组成信息

化学式

HfCr3Sn2(PO4)6

1.00 · 2.8%

3.00 · 8.3%

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0412

eV/atom

形成能

-2.6458

eV/atom

校正后总能量

-293.5357

原始总能量

-270.6417

电子结构

间接带隙

0.1996

直接带隙

0.2661

费米能级态密度

4.4423

总磁矩

7.8924

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

SnP2O7 Cr2Sn3(PO4)4 CrPO4 HfCrSn(PO4)3 SnO2

计算时间

2025-01-03 03:04:37

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: agm010946953).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010946953
data_agm010946953
_cell_length_a     9.03001
_cell_length_b     9.03001
_cell_length_c     9.03001
_cell_angle_alpha  57.25420
_cell_angle_beta   57.25420
_cell_angle_gamma  57.25420
_cell_volume       487.73297
_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
  Hf1 Hf 0.14468 0.14468 0.14468 1.00000
  Cr1 Cr 0.64562 0.64562 0.64562 1.00000
  Cr2 Cr 0.85060 0.85060 0.85060 1.00000
  Cr3 Cr 0.35316 0.35316 0.35316 1.00000
  Sn1 Sn 0.98725 0.98725 0.98725 1.00000
  Sn2 Sn 0.49499 0.49499 0.49499 1.00000
  P1 P 0.54262 0.25184 0.96076 1.00000
  P2 P 0.25184 0.96076 0.54262 1.00000
  P3 P 0.96076 0.54262 0.25184 1.00000
  P4 P 0.03703 0.47606 0.73883 1.00000
  P5 P 0.73883 0.03703 0.47606 1.00000
  P6 P 0.47606 0.73883 0.03703 1.00000
  O1 O 0.29478 0.11817 0.51341 1.00000
  O2 O 0.11817 0.51341 0.29478 1.00000
  O3 O 0.51341 0.29478 0.11817 1.00000
  O4 O 0.71981 0.06726 0.95103 1.00000
  O5 O 0.37584 0.22241 0.98938 1.00000
  O6 O 0.58052 0.41210 0.76484 1.00000
  O7 O 0.06726 0.95103 0.71981 1.00000
  O8 O 0.41210 0.76484 0.58052 1.00000
  O9 O 0.01878 0.64754 0.75158 1.00000
  O10 O 0.76484 0.58052 0.41210 1.00000
  O11 O 0.05394 0.30118 0.91971 1.00000
  O12 O 0.75158 0.01878 0.64754 1.00000
  O13 O 0.22241 0.98938 0.37584 1.00000
  O14 O 0.95103 0.71981 0.06726 1.00000
  O15 O 0.23558 0.43210 0.57790 1.00000
  O16 O 0.98938 0.37584 0.22241 1.00000
  O17 O 0.57790 0.23558 0.43210 1.00000
  O18 O 0.91971 0.05394 0.30118 1.00000
  O19 O 0.43210 0.57790 0.23558 1.00000
  O20 O 0.64754 0.75158 0.01878 1.00000
  O21 O 0.30118 0.91971 0.05394 1.00000
  O22 O 0.49695 0.69516 0.88451 1.00000
  O23 O 0.88451 0.49695 0.69516 1.00000
  O24 O 0.69516 0.88451 0.49695 1.00000

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