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Pr2Tm3Pt4

Alexandria ALEX

Alex-ID: agm005678478 · 空间群: P2_1/c (#14)

基础信息

化学式
Pr2Tm3Pt4
Alex-ID
agm005678478
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
427.95
ų
晶胞参数 a
7.8181
Å
晶胞参数 b
7.6036
Å
晶胞参数 c
7.6415
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.59
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Tm3Pt4
Pr
4.00 · 22.2%
Tm
6.00 · 33.3%
Pt
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.1531
eV/atom
校正后总能量
-115.4248
eV
原始总能量
-115.4248
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.9953
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Pr2Tm3Pt4

计算时间

2023-06-27 23:46:28.363076

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: agm005678478).

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 agm005678478
data_agm005678478
_cell_length_a     7.81812
_cell_length_b     7.60365
_cell_length_c     7.64148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.59446
_cell_volume       427.95082
_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
  Pr1 Pr 0.57977 0.19541 0.32407 1.00000
  Pr2 Pr 0.92023 0.80459 0.82407 1.00000
  Pr3 Pr 0.42023 0.80459 0.67593 1.00000
  Pr4 Pr 0.07977 0.19541 0.17593 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.74840 0.24639 0.83762 1.00000
  Tm4 Tm 0.75160 0.75361 0.33762 1.00000
  Tm5 Tm 0.25160 0.75361 0.16238 1.00000
  Tm6 Tm 0.24840 0.24639 0.66238 1.00000
  Pt1 Pt 0.86361 0.09188 0.54141 1.00000
  Pt2 Pt 0.63639 0.90812 0.04141 1.00000
  Pt3 Pt 0.13639 0.90812 0.45859 1.00000
  Pt4 Pt 0.36361 0.09188 0.95859 1.00000
  Pt5 Pt 0.87164 0.50032 0.13533 1.00000
  Pt6 Pt 0.62836 0.49968 0.63533 1.00000
  Pt7 Pt 0.12836 0.49968 0.86467 1.00000
  Pt8 Pt 0.37164 0.50032 0.36467 1.00000
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