Tb9ZnHg3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3296015 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tb9ZnHg3

MP-ID

mp-3296015

Elements

Sites

Density

9.6686

g/cm³

Volume

360.24

Å³

Cell a

8.8098

Cell b

8.8063

Cell c

8.7156

α Angle

94.95

β Angle

94.91

γ Angle

146.11

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
10.50	8.4257	5.1	(1,-1,0)
10.62	8.3279	3.3	(0,0,1)
14.95	5.9246	7.2	(1,-1,1)
18.83	4.7117	4.1	(1,0,-1)
18.85	4.7089	4.1	(0,1,0)
21.09	4.2129	1.3	(2,-2,0)
21.34	4.1639	1.9	(0,0,2)
23.66	3.7600	1.9	(2,-2,1)
23.67	3.7584	3.6	(2,-2,-1)
23.84	3.7322	3.0	(1,-1,-2)
24.08	3.6964	1.8	(2,-1,-1)
24.10	3.6933	1.8	(1,-2,0)
28.51	3.1308	13.1	(2,-1,1)
28.51	3.1307	11.6	(2,-1,-2)
28.52	3.1302	13.1	(1,-2,2)
28.53	3.1282	11.8	(1,-2,-1)
30.17	2.9623	10.7	(2,-2,2)
30.19	2.9607	23.2	(2,-2,-2)
31.86	2.8086	3.8	(3,-3,0)
32.21	2.7789	36.1	(3,-2,0)
32.21	2.7788	48.5	(3,-2,-1)
32.23	2.7774	36.1	(2,-3,1)
32.24	2.7768	48.0	(2,-3,0)
32.25	2.7760	10.0	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.38200

eV/atom

Energy/atom

-34.07830

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0783

eV/atom

Volume/atom

27.71

Å³

c/a Ratio

0.9893

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9702

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.692

Element Family

Lanthanide

Solute Fraction

0.308

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7903

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5703

J/mol·K

Ω Parameter

8.9619

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.215%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3843

smaller = more stable mixing

VEC

9.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.906

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7193

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfntv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296015

Reference Citation

The crystal structure and related material properties of Tb9ZnHg3 were obtained from the Materials Project database (MP-ID: mp-3296015, 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…

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Raw CIF Data

# generated using pymatgen
data_Tb9ZnHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80981248
_cell_length_b   8.80629882
_cell_length_c   8.71559827
_cell_angle_alpha   94.94861949
_cell_angle_beta   94.91336395
_cell_angle_gamma   146.11259440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9ZnHg3
_chemical_formula_sum   'Tb9 Zn1 Hg3'
_cell_volume   360.23703484
_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  0.50142709  0.49257870  0.99414975  1.0
  Tb  Tb1  1  0.18233576  0.88065214  0.06293658  1.0
  Tb  Tb2  1  0.11583945  0.18109547  0.29830115  1.0
  Tb  Tb3  1  0.88503911  0.40024112  0.28557297  1.0
  Tb  Tb4  1  0.59712172  0.89001138  0.48849231  1.0
  Tb  Tb5  1  0.40583761  0.11858927  0.52330760  1.0
  Tb  Tb6  1  0.11051554  0.60345002  0.71320339  1.0
  Tb  Tb7  1  0.88193646  0.81825959  0.69914732  1.0
  Tb  Tb8  1  0.81555263  0.11748475  0.93234819  1.0
  Zn  Zn9  1  0.60613203  0.26162138  0.86811939  1.0
  Hg  Hg10  1  0.40148948  0.73425073  0.13518609  1.0
  Hg  Hg11  1  0.73676342  0.59865379  0.33648169  1.0
  Hg  Hg12  1  0.26000269  0.40310568  0.66275257  1.0

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