Gd2ThBC3

高熵材料 HEA

MP-ID: mp-3295701 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Gd2ThBC3

MP-ID

mp-3295701

Elements

Sites

Density

8.6156

g/cm³

Volume

228.73

Å³

Cell a

3.7563

Cell b

3.7563

Cell c

16.2108

α Angle

90.00

β Angle

90.00

γ Angle

90.34

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
10.92	8.1054	33.4	(0,0,2)
23.69	3.7563	3.5	(1,0,0)
26.15	3.4081	100.0	(1,0,2)
28.95	3.0843	59.5	(1,0,3)
32.50	2.7549	71.2	(0,1,4)
32.50	2.7549	71.2	(1,0,4)
33.16	2.7018	53.2	(0,0,6)
33.64	2.6641	22.4	(1,-1,0)
33.85	2.6482	64.9	(1,1,0)
34.11	2.6288	47.1	(1,-1,1)
35.47	2.5309	1.1	(1,-1,2)
35.67	2.5172	4.6	(1,1,2)
36.61	2.4544	6.2	(1,0,5)
37.64	2.3895	1.1	(1,-1,3)
43.99	2.0583	8.4	(1,-1,5)
44.72	2.0264	9.0	(0,0,8)
47.96	1.8970	12.2	(1,-1,6)
48.11	1.8912	37.4	(1,1,6)
48.47	1.8781	7.9	(0,2,0)
48.47	1.8781	7.9	(2,0,0)
48.81	1.8657	17.1	(0,2,1)
48.81	1.8657	17.1	(2,0,1)
51.22	1.7834	3.7	(1,0,8)
52.35	1.7478	22.1	(1,-1,7)

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Energy Properties

Formation Energy/atom

-0.50505

eV/atom

Energy/atom

-28.71324

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7132

eV/atom

Volume/atom

16.34

Å³

c/a Ratio

4.3156

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.7091

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.125510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.571

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.5026

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.282%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6125

smaller = more stable mixing

VEC

3.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.644

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295701

Reference Citation

The crystal structure and related material properties of Gd2ThBC3 were obtained from the Materials Project database (MP-ID: mp-3295701, 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_Gd2ThBC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75633725
_cell_length_b   3.75633796
_cell_length_c   16.21081370
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.34370917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2ThBC3
_chemical_formula_sum   'Gd4 Th2 B2 C6'
_cell_volume   228.73163650
_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
  Gd  Gd0  1  0.57497114  0.42502886  0.09889198  1.0
  Gd  Gd1  1  0.57497114  0.42502886  0.40110802  1.0
  Gd  Gd2  1  0.42502886  0.57497114  0.59889198  1.0
  Gd  Gd3  1  0.42502886  0.57497114  0.90110802  1.0
  Th  Th4  1  0.07797345  0.92202655  0.25000000  1.0
  Th  Th5  1  0.92202655  0.07797345  0.75000000  1.0
  B  B6  1  0.00000000  0.00000000  0.00000000  1.0
  B  B7  1  0.00000000  0.00000000  0.50000000  1.0
  C  C8  1  0.06952903  0.93047097  0.08762681  1.0
  C  C9  1  0.58186794  0.41813206  0.25000000  1.0
  C  C10  1  0.06952903  0.93047097  0.41237319  1.0
  C  C11  1  0.93047097  0.06952903  0.58762681  1.0
  C  C12  1  0.41813206  0.58186794  0.75000000  1.0
  C  C13  1  0.93047097  0.06952903  0.91237319  1.0

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