HoTh7(Sc3Pb4)4

高熵材料 HEA

MP-ID: mp-3293666 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

HoTh7(Sc3Pb4)4

MP-ID

mp-3293666

Elements

Sites

Density

9.5860

g/cm³

Volume

977.66

Å³

Cell a

8.0165

Cell b

15.1779

Cell c

8.0352

α Angle

89.99

β Angle

90.06

γ Angle

90.21

Space Group

Point Group

Crystal System

Triclinic

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
11.66	7.5889	4.5	(0,2,0)
12.46	7.1021	22.6	(0,1,1)
12.47	7.1007	26.7	(0,1,-1)
15.61	5.6781	5.7	(1,0,-1)
15.62	5.6721	5.9	(1,0,1)
16.65	5.3230	1.7	(1,-1,-1)
16.67	5.3174	1.1	(1,-1,1)
16.69	5.3133	1.2	(1,1,-1)
19.50	4.5524	5.8	(1,-2,-1)
19.52	4.5486	3.5	(1,-2,1)
19.55	4.5404	3.4	(1,2,-1)
19.56	4.5380	5.3	(1,2,1)
20.75	4.2818	21.6	(0,3,1)
20.75	4.2808	21.3	(0,3,-1)
22.18	4.0082	4.4	(2,0,0)
22.93	3.8789	1.2	(2,-1,0)
23.44	3.7945	17.5	(0,4,0)
23.52	3.7826	31.8	(1,-3,-1)
23.54	3.7801	38.9	(1,-3,1)
23.59	3.7722	30.7	(1,3,-1)
23.59	3.7711	37.5	(1,3,1)
24.78	3.5933	31.5	(1,0,-2)
24.80	3.5902	26.5	(1,0,2)
24.81	3.5883	5.9	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.58691

eV/atom

Energy/atom

-44.60225

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.6023

eV/atom

Volume/atom

27.16

Å³

c/a Ratio

1.0023

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

3.7104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.9305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.116%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4964

smaller = more stable mixing

VEC

3.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkhm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293666

Reference Citation

The crystal structure and related material properties of HoTh7(Sc3Pb4)4 were obtained from the Materials Project database (MP-ID: mp-3293666, 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_HoTh7(Sc3Pb4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01653671
_cell_length_b   15.17790442
_cell_length_c   8.03514621
_cell_angle_alpha   89.98541140
_cell_angle_beta   90.06103380
_cell_angle_gamma   90.20976764
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTh7(Sc3Pb4)4
_chemical_formula_sum   'Ho1 Th7 Sc12 Pb16'
_cell_volume   977.66307378
_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
  Ho  Ho0  1  0.97586399  0.59679719  0.82333650  1.0
  Th  Th1  1  0.48195686  0.59187693  0.67561142  1.0
  Th  Th2  1  0.98250331  0.90748261  0.82406843  1.0
  Th  Th3  1  0.51901045  0.09176507  0.32408763  1.0
  Th  Th4  1  0.02021107  0.40569695  0.17706085  1.0
  Th  Th5  1  0.51969504  0.40916882  0.32362559  1.0
  Th  Th6  1  0.01847214  0.09291912  0.17565073  1.0
  Th  Th7  1  0.48002956  0.90577064  0.67677837  1.0
  Sc  Sc8  1  0.64644049  0.62573174  0.15307635  1.0
  Sc  Sc9  1  0.14996484  0.87259789  0.34890040  1.0
  Sc  Sc10  1  0.34772260  0.12557567  0.84776424  1.0
  Sc  Sc11  1  0.84822148  0.37505854  0.65433172  1.0
  Sc  Sc12  1  0.35454744  0.37568967  0.84596098  1.0
  Sc  Sc13  1  0.84965792  0.12580004  0.65307098  1.0
  Sc  Sc14  1  0.65294090  0.87408028  0.15140206  1.0
  Sc  Sc15  1  0.15274557  0.62603389  0.34584783  1.0
  Sc  Sc16  1  0.81757677  0.74916146  0.49800882  1.0
  Sc  Sc17  1  0.31989647  0.74964379  0.00149901  1.0
  Sc  Sc18  1  0.18227385  0.24997059  0.50152957  1.0
  Sc  Sc19  1  0.68093921  0.25005819  0.99856399  1.0
  Pb  Pb20  1  0.70041401  0.45712218  0.95042179  1.0
  Pb  Pb21  1  0.19320363  0.04547403  0.54991544  1.0
  Pb  Pb22  1  0.30757816  0.95335884  0.05220643  1.0
  Pb  Pb23  1  0.81056563  0.54677075  0.45219655  1.0
  Pb  Pb24  1  0.29708833  0.54655560  0.04240305  1.0
  Pb  Pb25  1  0.80676476  0.95335420  0.45079902  1.0
  Pb  Pb26  1  0.69232957  0.04633256  0.94868479  1.0
  Pb  Pb27  1  0.19093103  0.45425239  0.54976561  1.0
  Pb  Pb28  1  0.45920647  0.75052296  0.36558976  1.0
  Pb  Pb29  1  0.95900378  0.74899869  0.13350293  1.0
  Pb  Pb30  1  0.54091492  0.25007160  0.63466393  1.0
  Pb  Pb31  1  0.04206469  0.25084246  0.86508995  1.0
  Pb  Pb32  1  0.67651707  0.74890101  0.84969741  1.0
  Pb  Pb33  1  0.17046939  0.74631841  0.65318565  1.0
  Pb  Pb34  1  0.32761327  0.25025963  0.15036359  1.0
  Pb  Pb35  1  0.82466633  0.24998562  0.35133861  1.0

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