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Ba3Te

Traditional Materials TRA

MP-ID: mp-984765 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Ba3Te
MP-ID
mp-984765
Elements
2
Sites
8
Density
5.2080
g/cm³
Volume
344.08
ų
Cell a
7.9811
Å
Cell b
7.9811
Å
Cell c
6.2375
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.81 6.9118 1.4 (1,0,-1,0)
25.78 3.4559 23.7 (2,0,-2,0)
28.62 3.1187 24.9 (0,0,0,2)
29.55 3.0229 100.0 (2,0,-2,1)
34.33 2.6124 1.4 (3,-1,-2,0)
38.90 2.3153 15.8 (2,0,-2,2)
41.80 2.1612 2.2 (3,0,-3,1)
45.28 2.0027 1.2 (3,-1,-2,2)
45.46 1.9953 19.0 (4,-2,-2,0)
51.28 1.7816 21.1 (2,0,-2,3)
52.99 1.7280 2.9 (4,0,-4,0)
54.60 1.6807 22.1 (4,-2,-2,2)
55.16 1.6652 15.7 (4,0,-4,1)
59.26 1.5594 3.1 (0,0,0,4)
61.33 1.5115 3.7 (4,0,-4,2)
63.45 1.4660 1.2 (5,-1,-4,1)
65.69 1.4214 3.4 (2,0,-2,4)
66.11 1.4135 1.3 (5,-2,-3,2)
70.92 1.3289 7.4 (4,0,-4,3)
72.34 1.3062 2.2 (6,-2,-4,0)
74.17 1.2785 11.9 (6,-2,-4,1)
77.72 1.2287 7.9 (4,-2,-2,4)
79.56 1.2048 3.4 (6,-2,-4,2)
82.14 1.1734 5.5 (2,0,-2,5)
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Energy Properties

Formation Energy/atom
-0.64854
eV/atom
Energy/atom
-2.87359
eV/atom
Energy above Hull
0.3533
eV/atom
Uncorrected Energy
-2.7681
eV/atom
Volume/atom
43.01
ų
c/a Ratio
0.7815

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0855
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000250
μB/ų

Elastic Properties

KVRH
15.492
GPa
GVRH
-3.088
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-5.017
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-7.000
Lame λ
17.551
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.441
Family
Binary Alloy
Matrix Element
Ba · 0.750

Related Tasks

Related computation task IDs (3)
aaacetut aaadeetn aaaduyse

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-984765
Reference Citation

The crystal structure and related material properties of Ba3Te were obtained from the Materials Project database (MP-ID: mp-984765, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Ba3Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98106385
_cell_length_b   7.98106385
_cell_length_c   6.23748700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Te
_chemical_formula_sum   'Ba6 Te2'
_cell_volume   344.08192649
_cell_formula_units_Z   2
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  0.17754500  0.35508900  0.25000000  1.0
  Ba  Ba1  1  0.64491100  0.82245600  0.25000000  1.0
  Ba  Ba2  1  0.17754500  0.82245600  0.25000000  1.0
  Ba  Ba3  1  0.82245600  0.64491100  0.75000000  1.0
  Ba  Ba4  1  0.35508900  0.17754500  0.75000000  1.0
  Ba  Ba5  1  0.82245600  0.17754500  0.75000000  1.0
  Te  Te6  1  0.33333300  0.66666700  0.75000000  1.0
  Te  Te7  1  0.66666700  0.33333300  0.25000000  1.0
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