Tb3Dy2Bi2As
高熵材料 HEAMP-ID: mp-3295228 · Space group: Pnma (#62)
Basic Information
Formula
Tb3Dy2Bi2As
MP-ID
mp-3295228
Elements
4
Sites
32
Density
9.6436
g/cm³
Volume
891.71
ų
Cell a
8.0781
Å
Cell b
9.0671
Å
Cell c
12.1745
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
Yes
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 |
|---|---|---|---|
| 13.15 | 6.7311 | 5.2 | (1,0,1) |
| 18.25 | 4.8615 | 1.6 | (1,0,2) |
| 19.58 | 4.5335 | 1.8 | (0,2,0) |
| 22.01 | 4.0390 | 2.7 | (2,0,0) |
| 23.20 | 3.8336 | 2.4 | (2,0,1) |
| 24.55 | 3.6263 | 6.0 | (1,0,3) |
| 25.22 | 3.5309 | 1.7 | (2,1,1) |
| 26.89 | 3.3156 | 5.1 | (1,2,2) |
| 28.28 | 3.1552 | 2.2 | (2,1,2) |
| 29.34 | 3.0436 | 3.0 | (0,0,4) |
| 30.54 | 2.9273 | 100.0 | (2,2,1) |
| 30.99 | 2.8854 | 1.1 | (0,1,4) |
| 31.24 | 2.8628 | 18.8 | (2,0,3) |
| 31.41 | 2.8482 | 53.3 | (1,0,4) |
| 31.59 | 2.8318 | 85.4 | (1,2,3) |
| 31.61 | 2.8307 | 14.0 | (1,3,0) |
| 32.47 | 2.7572 | 2.9 | (1,3,1) |
| 32.96 | 2.7173 | 1.4 | (1,1,4) |
| 33.09 | 2.7071 | 2.3 | (0,3,2) |
| 33.15 | 2.7023 | 44.2 | (2,2,2) |
| 34.10 | 2.6292 | 21.8 | (3,0,1) |
| 34.75 | 2.5813 | 1.5 | (3,1,0) |
| 34.96 | 2.5668 | 7.4 | (1,3,2) |
| 35.53 | 2.5270 | 21.5 | (0,2,4) |
Energy Properties
Formation Energy/atom
-1.02153
eV/atom
Energy/atom
-37.19090
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.1909
eV/atom
Volume/atom
27.87
ų
c/a Ratio
1.5071
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0129
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.375
Element Family
Lanthanide
Solute Fraction
0.625
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3209
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9819
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.900%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4527
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9528
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295228
Reference Citation
The crystal structure and related material properties of Tb3Dy2Bi2As were obtained from the Materials Project database (MP-ID: mp-3295228, 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_Tb3Dy2Bi2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07807377
_cell_length_b 9.06706622
_cell_length_c 12.17447059
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Dy2Bi2As
_chemical_formula_sum 'Tb12 Dy8 Bi8 As4'
_cell_volume 891.71215636
_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
Tb Tb0 1 0.85061427 0.75000000 0.79233509 1.0
Tb Tb1 1 0.14938573 0.25000000 0.20766491 1.0
Tb Tb2 1 0.35061427 0.25000000 0.70766491 1.0
Tb Tb3 1 0.64938573 0.75000000 0.29233509 1.0
Tb Tb4 1 0.36792373 0.75000000 0.70543244 1.0
Tb Tb5 1 0.63207627 0.25000000 0.29456756 1.0
Tb Tb6 1 0.86792373 0.25000000 0.79456756 1.0
Tb Tb7 1 0.13207627 0.75000000 0.20543244 1.0
Tb Tb8 1 0.96592885 0.75000000 0.49954720 1.0
Tb Tb9 1 0.03407115 0.25000000 0.50045280 1.0
Tb Tb10 1 0.46592885 0.25000000 0.00045280 1.0
Tb Tb11 1 0.53407115 0.75000000 0.99954720 1.0
Dy Dy12 1 0.68347065 0.05368361 0.56350279 1.0
Dy Dy13 1 0.31652935 0.94631639 0.43649721 1.0
Dy Dy14 1 0.18347065 0.94631639 0.93649721 1.0
Dy Dy15 1 0.31652935 0.55368361 0.43649721 1.0
Dy Dy16 1 0.81652935 0.05368361 0.06350279 1.0
Dy Dy17 1 0.68347065 0.44631639 0.56350279 1.0
Dy Dy18 1 0.81652935 0.44631639 0.06350279 1.0
Dy Dy19 1 0.18347065 0.55368361 0.93649721 1.0
Bi Bi20 1 0.57642402 0.49063072 0.82715399 1.0
Bi Bi21 1 0.42357598 0.50936928 0.17284601 1.0
Bi Bi22 1 0.07642402 0.50936928 0.67284601 1.0
Bi Bi23 1 0.42357598 0.99063072 0.17284601 1.0
Bi Bi24 1 0.92357598 0.49063072 0.32715399 1.0
Bi Bi25 1 0.57642402 0.00936928 0.82715399 1.0
Bi Bi26 1 0.92357598 0.00936928 0.32715399 1.0
Bi Bi27 1 0.07642402 0.99063072 0.67284601 1.0
As As28 1 0.58054295 0.75000000 0.51897037 1.0
As As29 1 0.41945705 0.25000000 0.48102963 1.0
As As30 1 0.08054295 0.25000000 0.98102963 1.0
As As31 1 0.91945705 0.75000000 0.01897037 1.0
