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Ca2Pm2Au5

Alexandria ALEX

Alex-ID: agm003316248 · Space group: Cmce (#64)

Basic Information

Formula
Ca2Pm2Au5
Alex-ID
agm003316248
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
481.61
ų
Cell a
7.9956
Å
Cell b
7.9959
Å
Cell c
8.5283
Å
α angle
117.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pm2Au5
Ca
4.00 · 22.2%
Pm
4.00 · 22.2%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.6985
eV/atom
Corrected total energy
-72.3569
eV
Raw total energy
-72.3568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

PmAu2 CaPmAu2 CaAu

Computed at

2022-01-19 08:06:29.892354

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: agm003316248).

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 agm003316248
data_agm003316248
_cell_length_a     7.99557
_cell_length_b     7.99592
_cell_length_c     8.52827
_cell_angle_alpha  117.95573
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       481.60588
_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
  Ca1 Ca 0.00000 0.19590 0.39180 1.00000
  Ca2 Ca 0.50000 0.69590 0.39180 1.00000
  Ca3 Ca 0.00000 0.80410 0.60820 1.00000
  Ca4 Ca 0.50000 0.30410 0.60820 1.00000
  Pm1 Pm 0.65894 0.84058 0.00000 1.00000
  Pm2 Pm 0.34106 0.15942 1.00000 1.00000
  Pm3 Pm 0.15894 0.65942 1.00000 1.00000
  Pm4 Pm 0.84106 0.34058 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.85911 0.77221 0.26564 1.00000
  Au4 Au 0.14089 0.49343 0.26564 1.00000
  Au5 Au 0.35911 0.99343 0.26564 1.00000
  Au6 Au 0.64089 0.27221 0.26564 1.00000
  Au7 Au 0.14089 0.22779 0.73436 1.00000
  Au8 Au 0.85911 0.50657 0.73436 1.00000
  Au9 Au 0.64089 0.00657 0.73436 1.00000
  Au10 Au 0.35911 0.72779 0.73436 1.00000
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