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Er2ThBe2Pt7

Alexandria ALEX

Alex-ID: agm034931182 · Space group: C2/m (#12)

Basic Information

Formula
Er2ThBe2Pt7
Alex-ID
agm034931182
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.35
ų
Cell a
4.0611
Å
Cell b
4.0611
Å
Cell c
13.2208
Å
α angle
83.62
°
β angle
96.38
°
γ angle
90.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ThBe2Pt7
Er
2.00 · 16.7%
Th
1.00 · 8.3%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.9898
eV/atom
Corrected total energy
-78.4949
eV
Raw total energy
-78.4949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
3.9957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_201_spg12

Decomposition

Er3BePt5 ErBe2Pt3 Er2BePt6 ThPt2

Computed at

2025-02-06 22:01:31

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: agm034931182).

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 agm034931182
data_agm034931182
_cell_length_a     4.06107
_cell_length_b     4.06107
_cell_length_c     13.22082
_cell_angle_alpha  83.62400
_cell_angle_beta   96.37600
_cell_angle_gamma  90.58478
_cell_volume       215.35199
_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
  Er1 Er 0.88655 0.11345 0.64510 1.00000
  Er2 Er 0.11345 0.88655 0.35490 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.59724 0.40276 0.25987 1.00000
  Be2 Be 0.40276 0.59724 0.74013 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.35127 0.64873 0.56976 1.00000
  Pt3 Pt 0.64873 0.35127 0.43024 1.00000
  Pt4 Pt 0.43767 0.06449 0.82652 1.00000
  Pt5 Pt 0.93551 0.56233 0.82652 1.00000
  Pt6 Pt 0.06449 0.43767 0.17348 1.00000
  Pt7 Pt 0.56233 0.93551 0.17348 1.00000
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