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Ce2TiBe2Pt7

Alexandria ALEX

Alex-ID: agm033632798 · Space group: C2/m (#12)

Basic Information

Formula
Ce2TiBe2Pt7
Alex-ID
agm033632798
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.20
ų
Cell a
3.9323
Å
Cell b
3.9323
Å
Cell c
13.3432
Å
α angle
84.18
°
β angle
95.82
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TiBe2Pt7
Ce
2.00 · 16.7%
Ti
1.00 · 8.3%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.9207
eV/atom
Corrected total energy
-80.8799
eV
Raw total energy
-80.8799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.9069
Total magnetisation
-0.2235
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

CeBe2Pt3 CePt2 CePt3 Ti3Pt5

Computed at

2024-12-20 21:22:16

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033632798).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm033632798
data_agm033632798
_cell_length_a     3.93226
_cell_length_b     3.93226
_cell_length_c     13.34321
_cell_angle_alpha  84.17820
_cell_angle_beta   95.82180
_cell_angle_gamma  90.29831
_cell_volume       204.19616
_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
  Ce1 Ce 0.88909 0.11091 0.15523 1.00000
  Ce2 Ce 0.11091 0.88909 0.84477 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.58482 0.41518 0.74628 1.00000
  Be2 Be 0.41518 0.58482 0.25372 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.36645 0.63355 0.07891 1.00000
  Pt3 Pt 0.63355 0.36645 0.92109 1.00000
  Pt4 Pt 0.44774 0.05238 0.34806 1.00000
  Pt5 Pt 0.94762 0.55226 0.34806 1.00000
  Pt6 Pt 0.05238 0.44774 0.65194 1.00000
  Pt7 Pt 0.55226 0.94762 0.65194 1.00000
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