Gd2Th(B2C)3

高熵材料 HEA

MP-ID: mp-3293581 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Gd2Th(B2C)3

MP-ID

mp-3293581

Elements

Sites

Density

7.6229

g/cm³

Volume

141.04

Å³

Cell a

5.3251

Cell b

5.3251

Cell c

5.3251

α Angle

77.08

β Angle

77.08

γ Angle

77.08

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.38	5.1028	16.7	(1,0,0)
24.06	3.6986	42.4	(1,1,1)
26.87	3.3178	47.1	(0,1,-1)
26.87	3.3178	94.2	(1,0,-1)
32.18	2.7815	2.8	(1,1,-1)
35.95	2.4981	14.3	(2,1,1)
36.38	2.4697	100.0	(1,2,0)
36.38	2.4697	50.0	(2,1,0)
42.41	2.1316	3.6	(1,0,-2)
42.41	2.1316	1.8	(2,0,-1)
45.45	1.9957	8.5	(2,2,0)
47.46	1.9155	24.9	(1,1,-2)
47.46	1.9155	12.5	(2,-1,-1)
49.27	1.8493	9.3	(2,2,2)
53.59	1.7101	5.3	(1,3,0)
53.59	1.7101	2.7	(3,1,0)
53.90	1.7010	20.5	(0,3,0)
53.90	1.7010	13.7	(2,2,-1)
53.90	1.7009	6.8	(3,0,0)
55.38	1.6589	7.7	(0,2,-2)
55.38	1.6589	15.5	(2,0,-2)
57.01	1.6153	16.1	(2,3,1)
57.01	1.6153	8.1	(3,2,1)
60.60	1.5281	5.0	(2,3,2)

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Energy Properties

Formation Energy/atom

-0.59434

eV/atom

Energy/atom

-20.11010

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1101

eV/atom

Volume/atom

11.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9292

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.6097

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4720

smaller = more stable mixing

VEC

3.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.024

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293581

Reference Citation

The crystal structure and related material properties of Gd2Th(B2C)3 were obtained from the Materials Project database (MP-ID: mp-3293581, 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_Gd2Th(B2C)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32510128
_cell_length_b   5.32510250
_cell_length_c   5.32510266
_cell_angle_alpha   77.07804853
_cell_angle_beta   77.07804255
_cell_angle_gamma   77.07804412
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Th(B2C)3
_chemical_formula_sum   'Gd2 Th1 B6 C3'
_cell_volume   141.03519693
_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
  Gd  Gd0  1  0.68847104  0.68847104  0.68847104  1.0
  Gd  Gd1  1  0.31152896  0.31152896  0.31152896  1.0
  Th  Th2  1  0.00000000  0.00000000  0.00000000  1.0
  B  B3  1  0.50000000  0.77454896  0.22545104  1.0
  B  B4  1  0.22545104  0.50000000  0.77454896  1.0
  B  B5  1  0.77454896  0.22545104  0.50000000  1.0
  B  B6  1  0.50000000  0.22545104  0.77454896  1.0
  B  B7  1  0.22545104  0.77454896  0.50000000  1.0
  B  B8  1  0.77454896  0.50000000  0.22545104  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0
  C  C10  1  0.00000000  0.50000000  0.00000000  1.0
  C  C11  1  0.50000000  0.00000000  0.00000000  1.0

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