Y7TmHg4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293100 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y7TmHg4

MP-ID

mp-3293100

Elements

Sites

Density

8.0126

g/cm³

Volume

330.27

Å³

Cell a

5.0881

Cell b

7.1273

Cell c

9.1072

α Angle

89.86

β Angle

90.00

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
9.71	9.1072	3.6	(0,0,1)
12.42	7.1273	2.0	(0,1,0)
15.77	5.6194	1.2	(0,1,1)
15.81	5.6062	1.2	(0,1,-1)
19.49	4.5536	6.6	(0,0,2)
19.99	4.4419	22.7	(1,0,1)
21.46	4.1411	1.0	(1,1,0)
23.15	3.8415	13.8	(0,1,2)
23.21	3.8331	10.8	(0,1,-2)
23.59	3.7717	12.2	(1,1,1)
23.61	3.7677	16.7	(1,1,-1)
24.99	3.5637	26.5	(0,2,0)
26.84	3.3214	1.9	(0,2,1)
26.89	3.3159	1.0	(0,2,-1)
29.13	3.0658	14.8	(1,1,2)
29.17	3.0615	12.3	(1,1,-2)
30.63	2.9189	19.0	(1,2,0)
31.85	2.8097	15.6	(0,2,2)
31.93	2.8031	12.4	(0,2,-2)
32.02	2.7954	3.2	(0,1,3)
32.07	2.7905	5.6	(0,1,-3)
32.18	2.7813	46.9	(1,2,1)
32.22	2.7780	58.1	(1,2,-1)
34.40	2.6070	100.0	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.47198

eV/atom

Energy/atom

-31.70427

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7043

eV/atom

Volume/atom

27.52

Å³

c/a Ratio

1.7899

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.583

Element Family

4d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

0.4192

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.912%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3660

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.520

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293100

Reference Citation

The crystal structure and related material properties of Y7TmHg4 were obtained from the Materials Project database (MP-ID: mp-3293100, 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_Y7TmHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08808462
_cell_length_b   7.12733818
_cell_length_c   9.10724239
_cell_angle_alpha   89.86090984
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y7TmHg4
_chemical_formula_sum   'Y7 Tm1 Hg4'
_cell_volume   330.26861638
_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
  Y  Y0  1  0.25000000  0.48688051  0.18801414  1.0
  Y  Y1  1  0.75000000  0.51553753  0.81005940  1.0
  Y  Y2  1  0.25000000  0.98633738  0.30943828  1.0
  Y  Y3  1  0.75000000  0.01294629  0.69220371  1.0
  Y  Y4  1  0.75000000  0.66959727  0.42110111  1.0
  Y  Y5  1  0.25000000  0.33174885  0.57817688  1.0
  Y  Y6  1  0.75000000  0.16683799  0.07780815  1.0
  Tm  Tm7  1  0.25000000  0.83344401  0.92270334  1.0
  Hg  Hg8  1  0.25000000  0.25259043  0.90169131  1.0
  Hg  Hg9  1  0.75000000  0.74282846  0.09511936  1.0
  Hg  Hg10  1  0.25000000  0.75869126  0.60210705  1.0
  Hg  Hg11  1  0.75000000  0.24256202  0.40157727  1.0

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