Lu19Th(CoBi2)4

高熵材料 HEA

MP-ID: mp-3293023 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Lu19Th(CoBi2)4

MP-ID

mp-3293023

Elements

Sites

Density

10.9964

g/cm³

Volume

825.11

Å³

Cell a

7.8116

Cell b

8.7264

Cell c

12.1044

α Angle

90.21

β Angle

89.79

γ Angle

90.17

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
13.47	6.5742	1.9	(1,0,1)
13.51	6.5526	1.9	(1,0,-1)
15.25	5.8115	1.2	(1,1,0)
18.51	4.7926	3.2	(1,0,2)
18.58	4.7759	2.9	(1,0,-2)
20.35	4.3632	8.4	(0,2,0)
22.77	3.9057	12.5	(2,0,0)
23.91	3.7210	2.6	(2,0,1)
23.97	3.7131	1.5	(2,0,-1)
24.80	3.5901	3.5	(1,0,3)
24.87	3.5795	6.2	(1,0,-3)
25.99	3.4277	3.3	(2,-1,1)
26.06	3.4188	5.0	(2,-1,-1)
26.07	3.4179	6.0	(2,1,1)
26.10	3.4146	6.0	(2,1,-1)
27.13	3.2871	2.2	(2,0,2)
27.22	3.2763	1.2	(2,0,-2)
27.58	3.2341	9.1	(1,-2,2)
27.68	3.2230	10.8	(1,2,-2)
27.71	3.2195	10.0	(1,-2,-2)
27.72	3.2187	10.5	(1,2,2)
28.98	3.0807	3.4	(2,-1,2)
29.07	3.0715	1.5	(2,1,2)
29.11	3.0678	2.7	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.56623

eV/atom

Energy/atom

-41.75211

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.7521

eV/atom

Volume/atom

25.78

Å³

c/a Ratio

1.5496

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8633

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.594

Element Family

Lanthanide

Solute Fraction

0.406

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0243

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5163

J/mol·K

Ω Parameter

4.6236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3422

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.885

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7389

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293023

Reference Citation

The crystal structure and related material properties of Lu19Th(CoBi2)4 were obtained from the Materials Project database (MP-ID: mp-3293023, 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_Lu19Th(CoBi2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81156901
_cell_length_b   8.72641594
_cell_length_c   12.10441806
_cell_angle_alpha   90.21311326
_cell_angle_beta   89.79244017
_cell_angle_gamma   90.17276775
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu19Th(CoBi2)4
_chemical_formula_sum   'Lu19 Th1 Co4 Bi8'
_cell_volume   825.10703055
_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
  Lu  Lu0  1  0.34232965  0.75341894  0.70148650  1.0
  Lu  Lu1  1  0.65889203  0.25043465  0.29760068  1.0
  Lu  Lu2  1  0.84584792  0.25151677  0.80075048  1.0
  Lu  Lu3  1  0.15284110  0.75080573  0.19891355  1.0
  Lu  Lu4  1  0.88449932  0.74637146  0.81311142  1.0
  Lu  Lu5  1  0.11428570  0.24964998  0.18630318  1.0
  Lu  Lu6  1  0.38030210  0.24528848  0.68949009  1.0
  Lu  Lu7  1  0.61010351  0.75524394  0.31133499  1.0
  Lu  Lu8  1  0.32115437  0.45738270  0.43104750  1.0
  Lu  Lu9  1  0.17112519  0.46190797  0.93775698  1.0
  Lu  Lu10  1  0.33213463  0.04300566  0.43676289  1.0
  Lu  Lu11  1  0.82786519  0.53768369  0.06264505  1.0
  Lu  Lu12  1  0.67512976  0.95865167  0.56378900  1.0
  Lu  Lu13  1  0.82874042  0.96222346  0.06361326  1.0
  Lu  Lu14  1  0.16985626  0.03684682  0.93641008  1.0
  Lu  Lu15  1  0.06366003  0.74982045  0.49855665  1.0
  Lu  Lu16  1  0.94871288  0.24864015  0.50120216  1.0
  Lu  Lu17  1  0.55931138  0.24914535  0.00274421  1.0
  Lu  Lu18  1  0.43799946  0.75128649  0.99829879  1.0
  Th  Th19  1  0.67228456  0.53412150  0.55988729  1.0
  Co  Co20  1  0.06316849  0.74989644  0.99225862  1.0
  Co  Co21  1  0.93306386  0.24967021  0.00797540  1.0
  Co  Co22  1  0.57241693  0.25960037  0.51117433  1.0
  Co  Co23  1  0.43382613  0.74906081  0.49291156  1.0
  Bi  Bi24  1  0.56271603  0.50850999  0.82940849  1.0
  Bi  Bi25  1  0.43232135  0.49060113  0.17255110  1.0
  Bi  Bi26  1  0.07777342  0.48766550  0.67404850  1.0
  Bi  Bi27  1  0.43063964  0.01148314  0.17326486  1.0
  Bi  Bi28  1  0.93116726  0.51114938  0.32564947  1.0
  Bi  Bi29  1  0.56825173  0.99019054  0.82741162  1.0
  Bi  Bi30  1  0.93238546  0.98954738  0.32819328  1.0
  Bi  Bi31  1  0.06519124  0.00917822  0.67345002  1.0

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