Basic Information
Formula
Ba2Tl7Au
MP-ID
mp-31071
Elements
3
Sites
40
Density
9.8015
g/cm³
Volume
1,289.13
ų
Cell a
5.3196
Å
Cell b
10.7762
Å
Cell c
22.4882
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.86 | 11.2441 | 1.1 | (0,0,2) |
| 14.39 | 6.1537 | 3.8 | (0,1,3) |
| 15.76 | 5.6221 | 2.6 | (0,0,4) |
| 17.79 | 4.9845 | 3.7 | (0,1,4) |
| 18.26 | 4.8590 | 12.0 | (0,2,2) |
| 18.45 | 4.8086 | 2.9 | (1,0,2) |
| 18.60 | 4.7700 | 5.6 | (1,1,0) |
| 19.02 | 4.6662 | 3.9 | (1,1,1) |
| 21.41 | 4.1506 | 1.2 | (0,1,5) |
| 27.54 | 3.2394 | 4.7 | (0,3,3) |
| 28.42 | 3.1400 | 37.1 | (1,2,4) |
| 29.02 | 3.0768 | 34.2 | (0,2,6) |
| 29.15 | 3.0639 | 100.0 | (1,0,6) |
| 29.51 | 3.0270 | 3.6 | (0,3,4) |
| 30.02 | 2.9769 | 30.1 | (1,3,0) |
| 30.29 | 2.9512 | 38.3 | (1,3,1) |
| 30.33 | 2.9471 | 1.6 | (1,1,6) |
| 31.08 | 2.8778 | 31.5 | (1,3,2) |
| 31.83 | 2.8110 | 15.1 | (0,0,8) |
| 31.88 | 2.8068 | 13.3 | (0,3,5) |
| 32.36 | 2.7667 | 8.3 | (1,3,3) |
| 33.26 | 2.6941 | 1.4 | (0,4,0) |
| 33.63 | 2.6646 | 2.5 | (1,1,7) |
| 33.70 | 2.6598 | 72.7 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.28509
eV/atom
Energy/atom
-2.65631
eV/atom
Energy above Hull
0.0032
eV/atom
Uncorrected Energy
-2.6563
eV/atom
Volume/atom
32.23
ų
c/a Ratio
4.2275
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.700
Element Family
N/A
Solute Fraction
0.300
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.604
Family
Tl-rich Multi-Component
Matrix Element
Tl · 0.700
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31071
Reference Citation
The crystal structure and related material properties of Ba2Tl7Au were obtained from the Materials Project database (MP-ID: mp-31071, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ba2Tl7Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31957000
_cell_length_b 10.77623400
_cell_length_c 22.48820600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Tl7Au
_chemical_formula_sum 'Ba8 Tl28 Au4'
_cell_volume 1289.13485950
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.75101500 0.45890500 1.0
Ba Ba1 1 0.75000000 0.24898500 0.54109500 1.0
Ba Ba2 1 0.75000000 0.25101500 0.04109500 1.0
Ba Ba3 1 0.25000000 0.74898500 0.95890500 1.0
Ba Ba4 1 0.25000000 0.99611500 0.78934400 1.0
Ba Ba5 1 0.75000000 0.00388500 0.21065600 1.0
Ba Ba6 1 0.75000000 0.49611500 0.71065600 1.0
Ba Ba7 1 0.25000000 0.50388500 0.28934400 1.0
Tl Tl8 1 0.25000000 0.47486000 0.10250600 1.0
Tl Tl9 1 0.75000000 0.52514000 0.89749400 1.0
Tl Tl10 1 0.75000000 0.97486000 0.39749400 1.0
Tl Tl11 1 0.25000000 0.02514000 0.60250600 1.0
Tl Tl12 1 0.75000000 0.64741100 0.20145300 1.0
Tl Tl13 1 0.25000000 0.35258900 0.79854700 1.0
Tl Tl14 1 0.25000000 0.14741100 0.29854700 1.0
Tl Tl15 1 0.75000000 0.85258900 0.70145300 1.0
Tl Tl16 1 0.75000000 0.60054000 0.05165600 1.0
Tl Tl17 1 0.25000000 0.39946000 0.94834400 1.0
Tl Tl18 1 0.25000000 0.10054000 0.44834400 1.0
Tl Tl19 1 0.75000000 0.89946000 0.55165600 1.0
Tl Tl20 1 0.25000000 0.84951400 0.29752700 1.0
Tl Tl21 1 0.75000000 0.15048600 0.70247300 1.0
Tl Tl22 1 0.75000000 0.34951400 0.20247300 1.0
Tl Tl23 1 0.25000000 0.65048600 0.79752700 1.0
Tl Tl24 1 0.25000000 0.46105000 0.59008900 1.0
Tl Tl25 1 0.75000000 0.53895000 0.40991100 1.0
Tl Tl26 1 0.75000000 0.96105000 0.90991100 1.0
Tl Tl27 1 0.25000000 0.03895000 0.09008900 1.0
Tl Tl28 1 0.75000000 0.60223200 0.55251900 1.0
Tl Tl29 1 0.25000000 0.39776800 0.44748100 1.0
Tl Tl30 1 0.25000000 0.10223200 0.94748100 1.0
Tl Tl31 1 0.75000000 0.89776800 0.05251900 1.0
Tl Tl32 1 0.25000000 0.73362600 0.64886500 1.0
Tl Tl33 1 0.75000000 0.26637400 0.35113500 1.0
Tl Tl34 1 0.75000000 0.23362600 0.85113500 1.0
Tl Tl35 1 0.25000000 0.76637400 0.14886500 1.0
Au Au36 1 0.25000000 0.25763200 0.67317600 1.0
Au Au37 1 0.75000000 0.74236800 0.32682400 1.0
Au Au38 1 0.75000000 0.75763200 0.82682400 1.0
Au Au39 1 0.25000000 0.24236800 0.17317600 1.0
