ThAl3CoHg

高熵材料 HEA

MP-ID: mp-3250305 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ThAl3CoHg

MP-ID

mp-3250305

Elements

Sites

Density

8.5798

g/cm³

Volume

221.61

Å³

Cell a

8.1968

Cell b

8.1968

Cell c

6.7786

α Angle

90.00

β Angle

90.00

γ Angle

150.88

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
11.15	7.9336	24.3	(1,-1,0)
17.21	5.1536	46.8	(1,-1,1)
25.92	3.4375	12.3	(1,0,1)
26.29	3.3893	1.6	(0,0,2)
27.44	3.2506	60.8	(2,-1,0)
28.64	3.1168	22.8	(1,-1,2)
30.50	2.9310	28.5	(2,-1,1)
33.90	2.6445	3.4	(3,-3,0)
34.73	2.5827	100.0	(1,0,2)
34.82	2.5768	46.2	(2,-2,2)
35.71	2.5143	23.3	(3,-2,0)
35.71	2.5143	23.3	(2,-3,0)
36.47	2.4637	21.3	(3,-3,1)
38.18	2.3573	11.2	(3,-2,1)
38.18	2.3573	11.2	(2,-3,1)
41.56	2.1731	8.7	(1,-1,3)
43.40	2.0850	15.2	(3,-3,2)
43.95	2.0604	25.6	(1,1,0)
44.89	2.0193	2.3	(3,-2,2)
45.48	1.9942	2.0	(2,0,0)
45.68	1.9861	1.1	(4,-3,0)
45.75	1.9834	11.1	(4,-4,0)
47.53	1.9131	3.9	(2,0,1)
47.53	1.9131	3.9	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.45928

eV/atom

Energy/atom

-26.50488

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.5049

eV/atom

Volume/atom

18.47

Å³

c/a Ratio

0.8270

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

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.1659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2239

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.215

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcydt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250305

Reference Citation

The crystal structure and related material properties of ThAl3CoHg were obtained from the Materials Project database (MP-ID: mp-3250305, 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_ThAl3CoHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19675869
_cell_length_b   8.19675837
_cell_length_c   6.77862480
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.88378748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAl3CoHg
_chemical_formula_sum   'Th2 Al6 Co2 Hg2'
_cell_volume   221.60648127
_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
  Th  Th0  1  0.37630233  0.62369767  0.75000000  1.0
  Th  Th1  1  0.62369767  0.37630233  0.25000000  1.0
  Al  Al2  1  0.80533749  0.19466251  0.05887301  1.0
  Al  Al3  1  0.19466251  0.80533749  0.94112699  1.0
  Al  Al4  1  0.19466251  0.80533749  0.55887301  1.0
  Al  Al5  1  0.80533749  0.19466251  0.44112699  1.0
  Al  Al6  1  0.41582180  0.58417820  0.25000000  1.0
  Al  Al7  1  0.58417820  0.41582180  0.75000000  1.0
  Co  Co8  1  0.72983501  0.27016499  0.75000000  1.0
  Co  Co9  1  0.27016499  0.72983501  0.25000000  1.0
  Hg  Hg10  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg11  1  0.00000000  0.00000000  0.50000000  1.0

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