Ca3(Tl3Pt)4
Alexandria ALEXAlex-ID: agm008282010 · Space group: P-3m1 (#164)
Basic Information
Formula
Ca3(Tl3Pt)4
Alex-ID
agm008282010
Elements
3
Sites
57
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
1,492.42
ų
Cell a
10.3506
Å
Cell b
10.3506
Å
Cell c
16.0855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Tl3Pt)4
Ca
9.00 · 15.8%
Tl
36.00 · 63.2%
Pt
12.00 · 21.1%
Energy & Stability
Energy above hull
0.0726
eV/atom
Formation energy
-0.2760
eV/atom
Corrected total energy
-191.9900
eV
Raw total energy
-191.9900
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2796
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C12_40_spg164
Decomposition
CaTlPt Tl CaPt2
Computed at
2024-06-29 04:26:52.549028
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: agm008282010).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008282010
data_agm008282010
_cell_length_a 10.35055
_cell_length_b 10.35055
_cell_length_c 16.08545
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1492.42020
_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 0.66667 0.33333 0.97765 1.00000
Ca2 Ca 0.33333 0.66667 0.02235 1.00000
Ca3 Ca 0.49620 0.99241 0.69356 1.00000
Ca4 Ca 0.50380 0.00759 0.30644 1.00000
Ca5 Ca 0.49620 0.50380 0.69356 1.00000
Ca6 Ca 0.50380 0.49620 0.30644 1.00000
Ca7 Ca 0.00759 0.50380 0.69356 1.00000
Ca8 Ca 0.99241 0.49620 0.30644 1.00000
Ca9 Ca 0.00000 0.00000 0.50000 1.00000
Tl1 Tl 0.66667 0.33333 0.61218 1.00000
Tl2 Tl 0.33333 0.66667 0.38782 1.00000
Tl3 Tl 0.78895 0.57791 0.81023 1.00000
Tl4 Tl 0.21105 0.42209 0.18977 1.00000
Tl5 Tl 0.78895 0.21105 0.81023 1.00000
Tl6 Tl 0.21105 0.78895 0.18977 1.00000
Tl7 Tl 0.42209 0.21105 0.81023 1.00000
Tl8 Tl 0.57791 0.78895 0.18977 1.00000
Tl9 Tl 0.22292 0.44584 0.83091 1.00000
Tl10 Tl 0.77708 0.55416 0.16909 1.00000
Tl11 Tl 0.22292 0.77708 0.83091 1.00000
Tl12 Tl 0.77708 0.22292 0.16909 1.00000
Tl13 Tl 0.55416 0.77708 0.83091 1.00000
Tl14 Tl 0.44584 0.22292 0.16909 1.00000
Tl15 Tl 0.66667 0.33333 0.41598 1.00000
Tl16 Tl 0.33333 0.66667 0.58402 1.00000
Tl17 Tl 0.70436 0.70436 0.00000 1.00000
Tl18 Tl 0.29564 0.29564 0.00000 1.00000
Tl19 Tl 0.00000 0.29564 0.00000 1.00000
Tl20 Tl 0.00000 0.70436 0.00000 1.00000
Tl21 Tl 0.29564 0.00000 0.00000 1.00000
Tl22 Tl 0.70436 0.00000 0.00000 1.00000
Tl23 Tl 0.00000 0.00000 0.87664 1.00000
Tl24 Tl 0.00000 0.00000 0.12336 1.00000
Tl25 Tl 0.65263 0.65263 0.50000 1.00000
Tl26 Tl 0.34737 0.34737 0.50000 1.00000
Tl27 Tl 0.00000 0.34737 0.50000 1.00000
Tl28 Tl 0.00000 0.65263 0.50000 1.00000
Tl29 Tl 0.34737 0.00000 0.50000 1.00000
Tl30 Tl 0.65263 0.00000 0.50000 1.00000
Tl31 Tl 0.11681 0.23361 0.67914 1.00000
Tl32 Tl 0.88319 0.76639 0.32086 1.00000
Tl33 Tl 0.11681 0.88319 0.67914 1.00000
Tl34 Tl 0.88319 0.11681 0.32086 1.00000
Tl35 Tl 0.76639 0.88319 0.67914 1.00000
Tl36 Tl 0.23361 0.11681 0.32086 1.00000
Pt1 Pt 0.50764 0.01528 0.88169 1.00000
Pt2 Pt 0.49236 0.98472 0.11831 1.00000
Pt3 Pt 0.50764 0.49236 0.88169 1.00000
Pt4 Pt 0.49236 0.50764 0.11831 1.00000
Pt5 Pt 0.98472 0.49236 0.88169 1.00000
Pt6 Pt 0.01528 0.50764 0.11831 1.00000
Pt7 Pt 0.82716 0.65433 0.63814 1.00000
Pt8 Pt 0.17284 0.34567 0.36186 1.00000
Pt9 Pt 0.82716 0.17284 0.63814 1.00000
Pt10 Pt 0.17284 0.82716 0.36186 1.00000
Pt11 Pt 0.34567 0.17284 0.63814 1.00000
Pt12 Pt 0.65433 0.82716 0.36186 1.00000
