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HEAS Data Platform · Materials Science Database

BaCa2PmAu4

Alexandria ALEX

Alex-ID: agm004804483 · Space group: R-3m (#166)

Basic Information

Formula
BaCa2PmAu4
Alex-ID
agm004804483
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.21
ų
Cell a
5.1944
Å
Cell b
5.1944
Å
Cell c
9.7674
Å
α angle
74.58
°
β angle
74.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2PmAu4
Ba
1.00 · 12.5%
Ca
2.00 · 25.0%
Pm
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.7534
eV/atom
Corrected total energy
-29.8138
eV
Raw total energy
-29.8138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

CaPmAu2 CaAu BaAu

Computed at

2022-07-18 00:31:58.236588

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: agm004804483).

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 agm004804483
data_agm004804483
_cell_length_a     5.19439
_cell_length_b     5.19439
_cell_length_c     9.76741
_cell_angle_alpha  74.57932
_cell_angle_beta   74.57932
_cell_angle_gamma  60.00000
_cell_volume       217.20888
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.75669 0.75669 0.72992 1.00000
  Ca2 Ca 0.24331 0.24331 0.27008 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.39201 0.39201 0.82398 1.00000
  Au2 Au 0.87060 0.87060 0.38819 1.00000
  Au3 Au 0.12940 0.12940 0.61181 1.00000
  Au4 Au 0.60799 0.60799 0.17602 1.00000
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