Tb11Dy9(Bi2Os)4

高熵材料 HEA

MP-ID: mp-3293788 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb11Dy9(Bi2Os)4

MP-ID

mp-3293788

Elements

Sites

Density

10.3875

g/cm³

Volume

902.16

Å³

Cell a

7.9908

Cell b

9.0022

Cell c

12.5414

α Angle

90.00

β Angle

89.86

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.12	6.7466	1.9	(1,0,1)
13.15	6.7317	2.0	(1,0,-1)
14.12	6.2707	5.5	(0,0,2)
14.82	5.9761	9.2	(1,1,0)
17.96	4.9390	1.8	(1,0,2)
18.00	4.9273	1.9	(1,0,-2)
20.51	4.3301	2.4	(1,1,2)
20.55	4.3222	2.5	(1,1,-2)
22.25	3.9954	19.5	(2,0,0)
23.35	3.8096	2.0	(2,0,1)
23.38	3.8042	2.1	(2,0,-1)
23.76	3.7443	9.3	(1,2,1)
23.78	3.7417	9.1	(1,2,-1)
24.00	3.7079	17.1	(1,0,3)
24.05	3.7005	16.6	(1,0,-3)
24.34	3.6566	6.8	(0,2,2)
26.80	3.3268	11.4	(1,2,2)
26.83	3.3232	10.8	(1,2,-2)
28.25	3.1588	2.8	(2,1,2)
28.31	3.1527	2.8	(2,1,-2)
28.47	3.1354	8.4	(0,0,4)
29.90	2.9880	1.2	(2,2,0)
30.60	2.9211	57.4	(1,0,4)
30.66	2.9163	57.7	(1,0,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.74600

eV/atom

Energy/atom

-41.72370

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.7237

eV/atom

Volume/atom

28.19

Å³

c/a Ratio

1.5695

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3491

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.344

Element Family

Lanthanide

Solute Fraction

0.656

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3303

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0605

J/mol·K

Ω Parameter

4.5880

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4538

smaller = more stable mixing

VEC

8.156

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.814

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9596

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293788

Reference Citation

The crystal structure and related material properties of Tb11Dy9(Bi2Os)4 were obtained from the Materials Project database (MP-ID: mp-3293788, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tb11Dy9(Bi2Os)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99080202
_cell_length_b   9.00214736
_cell_length_c   12.54144249
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.86012378
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb11Dy9(Bi2Os)4
_chemical_formula_sum   'Tb11 Dy9 Bi8 Os4'
_cell_volume   902.15816819
_cell_formula_units_Z   1
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  0.15687741  0.25000000  0.20517246  1.0
  Tb  Tb1  1  0.34217087  0.25000000  0.70579601  1.0
  Tb  Tb2  1  0.65762716  0.75000000  0.29425617  1.0
  Tb  Tb3  1  0.37755529  0.75000000  0.69023271  1.0
  Tb  Tb4  1  0.62253526  0.25000000  0.30991998  1.0
  Tb  Tb5  1  0.87799019  0.25000000  0.80916120  1.0
  Tb  Tb6  1  0.12224508  0.75000000  0.19098376  1.0
  Tb  Tb7  1  0.94169212  0.75000000  0.50337978  1.0
  Tb  Tb8  1  0.05783258  0.25000000  0.49692523  1.0
  Tb  Tb9  1  0.44146953  0.25000000  0.99622838  1.0
  Tb  Tb10  1  0.55866256  0.75000000  0.00346500  1.0
  Dy  Dy11  1  0.84307741  0.75000000  0.79506133  1.0
  Dy  Dy12  1  0.67354842  0.03829033  0.56568555  1.0
  Dy  Dy13  1  0.32635815  0.96173579  0.43454683  1.0
  Dy  Dy14  1  0.17349634  0.96140588  0.93455494  1.0
  Dy  Dy15  1  0.32635815  0.53826421  0.43454683  1.0
  Dy  Dy16  1  0.82658963  0.03802221  0.06485623  1.0
  Dy  Dy17  1  0.67354842  0.46170967  0.56568555  1.0
  Dy  Dy18  1  0.82658963  0.46197779  0.06485623  1.0
  Dy  Dy19  1  0.17349634  0.53859412  0.93455494  1.0
  Bi  Bi20  1  0.56715209  0.49284207  0.82771795  1.0
  Bi  Bi21  1  0.43333315  0.50730413  0.17212337  1.0
  Bi  Bi22  1  0.06657632  0.50826768  0.67168732  1.0
  Bi  Bi23  1  0.43333315  0.99269587  0.17212337  1.0
  Bi  Bi24  1  0.93310133  0.49211634  0.32859789  1.0
  Bi  Bi25  1  0.56715209  0.00715793  0.82771795  1.0
  Bi  Bi26  1  0.93310133  0.00788366  0.32859789  1.0
  Bi  Bi27  1  0.06657632  0.99173232  0.67168732  1.0
  Os  Os28  1  0.56933507  0.75000000  0.50774185  1.0
  Os  Os29  1  0.43054636  0.25000000  0.49237839  1.0
  Os  Os30  1  0.06972354  0.25000000  0.99141498  1.0
  Os  Os31  1  0.93035171  0.75000000  0.00834261  1.0

Get direct link