Gd5(C2Cl)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866789 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Gd5(C2Cl)3

MP-ID

mp-866789

Elements

Sites

Density

6.1398

g/cm³

Volume

521.80

Å³

Cell a

11.0227

Cell b

11.0227

Cell c

15.3654

α Angle

57.38

β Angle

122.62

γ Angle

160.50

Space Group

C2/m

Point Group

2/m

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
6.87	12.8639	26.7	(0,0,1)
8.29	10.6701	33.7	(1,-1,-1)
9.73	9.0949	5.0	(1,-1,0)
11.73	7.5456	23.3	(1,-1,-2)
13.77	6.4319	1.9	(0,0,2)
16.62	5.3350	2.1	(2,-2,-2)
16.75	5.2924	3.6	(2,-2,-1)
19.17	4.6299	2.1	(2,-2,-3)
19.52	4.5474	1.5	(2,-2,0)
20.82	4.2656	1.7	(1,-1,2)
24.06	3.6987	5.4	(2,-2,1)
24.33	3.6577	1.8	(1,0,0)
26.05	3.4207	8.8	(1,0,1)
26.26	3.3942	3.5	(3,-3,-1)
26.89	3.3160	4.4	(2,-1,-1)
27.24	3.2738	33.4	(3,-3,-4)
27.74	3.2160	32.3	(0,0,4)
28.07	3.1794	73.4	(2,-1,0)
29.39	3.0391	6.8	(1,0,2)
29.46	3.0316	64.3	(3,-3,0)
29.62	3.0161	2.3	(2,-2,2)
30.50	2.9308	6.6	(1,-1,-5)
30.84	2.8990	4.0	(2,-1,1)
30.93	2.8910	3.5	(3,-3,-5)

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Energy Properties

Formation Energy/atom

-1.03530

eV/atom

Energy/atom

-10.41473

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2832

eV/atom

Volume/atom

18.64

Å³

c/a Ratio

1.3940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

69.1784

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.132580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8207

J/mol·K

Ω Parameter

0.3556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.169%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7792

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9657

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.446

Family

C-rich Multi-Component

Matrix Element

C · 0.429

Related Tasks

Related computation task IDs (1)

aaacibgj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866789

Reference Citation

The crystal structure and related material properties of Gd5(C2Cl)3 were obtained from the Materials Project database (MP-ID: mp-866789, 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_Gd5(C2Cl)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.02271365
_cell_length_b   11.02271365
_cell_length_c   15.36541713
_cell_angle_alpha   57.38447449
_cell_angle_beta   122.61552551
_cell_angle_gamma   160.49703684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd5(C2Cl)3
_chemical_formula_sum   'Gd10 C12 Cl6'
_cell_volume   521.80465298
_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  0.17249500  0.82750500  0.38006100  1.0
  Gd  Gd1  1  0.82750500  0.17249500  0.61993900  1.0
  Gd  Gd2  1  0.83312800  0.16687300  0.39066800  1.0
  Gd  Gd3  1  0.16687300  0.83312800  0.60933100  1.0
  Gd  Gd4  1  0.49270300  0.50729700  0.10409400  1.0
  Gd  Gd5  1  0.50729800  0.49270300  0.89590500  1.0
  Gd  Gd6  1  0.16449900  0.83550100  0.13960000  1.0
  Gd  Gd7  1  0.83550100  0.16449900  0.86040100  1.0
  Gd  Gd8  1  0.49394600  0.50605500  0.38632100  1.0
  Gd  Gd9  1  0.50605500  0.49394500  0.61367900  1.0
  C  C10  1  0.03712800  0.96287200  0.52998900  1.0
  C  C11  1  0.96287300  0.03712800  0.47001100  1.0
  C  C12  1  0.69679400  0.30320600  0.27678600  1.0
  C  C13  1  0.30320600  0.69679500  0.72321400  1.0
  C  C14  1  0.03718600  0.96281500  0.02735600  1.0
  C  C15  1  0.96281500  0.03718600  0.97264400  1.0
  C  C16  1  0.62430200  0.37569900  0.22715900  1.0
  C  C17  1  0.37569800  0.62430200  0.77284100  1.0
  C  C18  1  0.62435200  0.37564800  0.46063500  1.0
  C  C19  1  0.37564900  0.62435200  0.53936500  1.0
  C  C20  1  0.30289900  0.69710100  0.48207000  1.0
  C  C21  1  0.69710100  0.30289900  0.51793100  1.0
  Cl  Cl22  1  0.32795300  0.67204800  0.24657600  1.0
  Cl  Cl23  1  0.67204700  0.32795300  0.75342400  1.0
  Cl  Cl24  1  0.66898100  0.33102000  0.00907600  1.0
  Cl  Cl25  1  0.33101900  0.66898100  0.99092300  1.0
  Cl  Cl26  1  0.96995600  0.03004500  0.22717000  1.0
  Cl  Cl27  1  0.03004500  0.96995600  0.77282900  1.0

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