Ho7Th3(Pb3C)2

High-Entropy Materials HEA

MP-ID: mp-3294250 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho7Th3(Pb3C)2

MP-ID

mp-3294250

Elements

Sites

Density

10.9331

g/cm³

Volume

473.55

Å³

Cell a

9.0785

Cell b

9.1126

Cell c

6.5919

α Angle

90.00

β Angle

90.00

γ Angle

119.73

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
11.25	7.8662	1.3	(1,-1,0)
17.54	5.0570	2.1	(1,0,1)
19.56	4.5392	1.3	(2,-1,0)
22.47	3.9565	2.9	(0,2,0)
23.70	3.7536	1.8	(1,1,1)
23.74	3.7480	6.0	(1,-2,1)
23.80	3.7386	10.3	(2,-1,1)
27.05	3.2959	100.0	(0,0,2)
29.36	3.0426	21.6	(0,1,2)
29.37	3.0409	18.7	(1,0,2)
29.38	3.0399	16.6	(1,-1,2)
29.87	2.9911	20.3	(1,2,0)
29.92	2.9864	17.0	(1,-3,0)
29.92	2.9863	25.1	(2,1,0)
30.00	2.9788	27.0	(2,-3,0)
30.05	2.9737	18.4	(3,-1,0)
30.08	2.9709	23.4	(3,-2,0)
32.88	2.7238	83.5	(1,2,1)
32.93	2.7203	82.2	(1,-3,1)
32.93	2.7202	80.9	(2,1,1)
33.00	2.7145	79.3	(2,-3,1)
33.05	2.7106	80.4	(3,-1,1)
33.07	2.7085	79.6	(3,-2,1)
33.53	2.6725	68.5	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.70728

eV/atom

Energy/atom

-45.60731

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.6073

eV/atom

Volume/atom

26.31

Å³

c/a Ratio

0.7261

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0109

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.389

Element Family

Lanthanide

Solute Fraction

0.611

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

19.4780

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.884%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5676

smaller = more stable mixing

VEC

6.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.900

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294250

Reference Citation

The crystal structure and related material properties of Ho7Th3(Pb3C)2 were obtained from the Materials Project database (MP-ID: mp-3294250, 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_Ho7Th3(Pb3C)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07847384
_cell_length_b   9.11254884
_cell_length_c   6.59185383
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.73077121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho7Th3(Pb3C)2
_chemical_formula_sum   'Ho7 Th3 Pb6 C2'
_cell_volume   473.54662302
_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  0.00087617  0.78648842  0.75000000  1.0
  Ho  Ho1  1  0.78364470  0.78211721  0.25000000  1.0
  Ho  Ho2  1  0.21569294  0.21343667  0.75000000  1.0
  Ho  Ho3  1  0.33288897  0.66704145  0.99908871  1.0
  Ho  Ho4  1  0.66648075  0.33260136  0.99914535  1.0
  Ho  Ho5  1  0.66648075  0.33260136  0.50085465  1.0
  Ho  Ho6  1  0.33288897  0.66704145  0.50091129  1.0
  Th  Th7  1  0.21742951  0.99835537  0.25000000  1.0
  Th  Th8  1  0.78317001  0.99848821  0.75000000  1.0
  Th  Th9  1  0.99967814  0.21757555  0.25000000  1.0
  Pb  Pb10  1  0.59320324  0.99533588  0.25000000  1.0
  Pb  Pb11  1  0.39984360  0.99978506  0.75000000  1.0
  Pb  Pb12  1  0.99629834  0.59384667  0.25000000  1.0
  Pb  Pb13  1  0.00414815  0.40859323  0.75000000  1.0
  Pb  Pb14  1  0.41198760  0.41120961  0.25000000  1.0
  Pb  Pb15  1  0.59548294  0.59112406  0.75000000  1.0
  C  C16  1  0.99990261  0.00217872  0.00112910  1.0
  C  C17  1  0.99990261  0.00217872  0.49887090  1.0

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