NaTiMnV3(PO4)6

Alexandria ALEX

Alex-ID: agm010407342 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

NaTiMnV3(PO4)6

Alex-ID

agm010407342

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

459.88

Å³

晶胞参数 a

8.7007

晶胞参数 b

8.7007

晶胞参数 c

8.7007

α 角

59.45

β 角

59.45

γ 角

59.45

组成

元素组成（原子分数）

组成信息

化学式

NaTiMnV3(PO4)6

1.00 · 2.8%

3.00 · 8.3%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0105

eV/atom

形成能

-2.7238

eV/atom

校正后总能量

-295.2526

原始总能量

-271.6708

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.6687

总磁矩

9.0000

μB

其他信息

原型 ID

ABCD3E6F24_1_spg146

分解产物

Ti4Mn(PO4)6 Mn3V4(PO4)6 NaV2(PO4)3

计算时间

2025-01-03 01:57:13

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: agm010407342).

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 agm010407342
data_agm010407342
_cell_length_a     8.70072
_cell_length_b     8.70072
_cell_length_c     8.70072
_cell_angle_alpha  59.44655
_cell_angle_beta   59.44655
_cell_angle_gamma  59.44655
_cell_volume       459.88350
_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
  Na1 Na 0.00028 0.00028 0.00028 1.00000
  Ti1 Ti 0.35334 0.35334 0.35334 1.00000
  Mn1 Mn 0.50023 0.50023 0.50023 1.00000
  V1 V 0.85788 0.85788 0.85788 1.00000
  V2 V 0.64521 0.64521 0.64521 1.00000
  V3 V 0.14162 0.14162 0.14162 1.00000
  P1 P 0.24980 0.95636 0.53646 1.00000
  P2 P 0.04321 0.46369 0.74906 1.00000
  P3 P 0.46369 0.74906 0.04321 1.00000
  P4 P 0.53646 0.24980 0.95636 1.00000
  P5 P 0.95636 0.53646 0.24980 1.00000
  P6 P 0.74906 0.04321 0.46369 1.00000
  O1 O 0.08265 0.94338 0.72399 1.00000
  O2 O 0.19972 0.99439 0.37220 1.00000
  O3 O 0.27427 0.91610 0.06538 1.00000
  O4 O 0.12043 0.49432 0.30740 1.00000
  O5 O 0.41751 0.76603 0.55463 1.00000
  O6 O 0.23549 0.44352 0.58040 1.00000
  O7 O 0.06538 0.27427 0.91610 1.00000
  O8 O 0.79693 0.00887 0.62845 1.00000
  O9 O 0.49557 0.69686 0.88314 1.00000
  O10 O 0.62845 0.79693 0.00887 1.00000
  O11 O 0.69686 0.88314 0.49557 1.00000
  O12 O 0.44352 0.58040 0.23549 1.00000
  O13 O 0.55463 0.41751 0.76603 1.00000
  O14 O 0.30740 0.12043 0.49432 1.00000
  O15 O 0.37220 0.19972 0.99439 1.00000
  O16 O 0.49432 0.30740 0.12043 1.00000
  O17 O 0.94338 0.72399 0.08265 1.00000
  O18 O 0.76603 0.55463 0.41751 1.00000
  O19 O 0.58040 0.23549 0.44352 1.00000
  O20 O 0.88314 0.49557 0.69686 1.00000
  O21 O 0.00887 0.62845 0.79693 1.00000
  O22 O 0.99439 0.37220 0.19972 1.00000
  O23 O 0.72399 0.08265 0.94338 1.00000
  O24 O 0.91610 0.06538 0.27427 1.00000

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