TbDy5C3Cl5

高熵材料 HEA

MP-ID: mp-3293806 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

TbDy5C3Cl5

MP-ID

mp-3293806

Elements

Sites

Density

6.6457

g/cm³

Volume

296.02

Å³

Cell a

3.6424

Cell b

8.3026

Cell c

10.2062

α Angle

85.35

β Angle

79.66

γ Angle

77.39

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
8.82	10.0309	100.0	(0,0,1)
10.93	8.0945	6.6	(0,1,0)
13.75	6.4380	16.9	(0,1,1)
14.36	6.1692	1.2	(0,1,-1)
17.68	5.0154	5.8	(0,0,2)
20.42	4.3491	1.6	(0,1,2)
21.24	4.1825	1.3	(0,1,-2)
21.96	4.0472	2.9	(0,2,0)
24.07	3.6977	3.7	(0,2,-1)
25.41	3.5049	1.1	(1,0,0)
25.41	3.5048	1.1	(1,1,1)
25.49	3.4948	4.5	(1,0,1)
25.51	3.4919	4.6	(1,1,0)
28.43	3.1390	21.9	(0,1,3)
28.95	3.0846	23.8	(0,2,-2)
29.34	3.0439	3.0	(0,1,-3)
29.81	2.9972	26.7	(1,-1,0)
29.83	2.9952	26.7	(1,2,1)
30.02	2.9766	9.5	(1,-1,1)
30.06	2.9729	9.3	(1,2,0)
32.23	2.7773	10.7	(1,-1,-1)
32.24	2.7770	11.0	(1,2,2)
32.82	2.7288	1.1	(1,-1,2)
32.87	2.7247	1.0	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.66726

eV/atom

Energy/atom

-19.64864

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6486

eV/atom

Volume/atom

21.14

Å³

c/a Ratio

2.8021

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.357

Element Family

Lanthanide

Solute Fraction

0.643

Interstitial Fraction

0.214

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2540

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4261

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8858

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9046

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293806

Reference Citation

The crystal structure and related material properties of TbDy5C3Cl5 were obtained from the Materials Project database (MP-ID: mp-3293806, 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_TbDy5C3Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64238097
_cell_length_b   8.30257164
_cell_length_c   10.20622658
_cell_angle_alpha   85.34997318
_cell_angle_beta   79.65817699
_cell_angle_gamma   77.38660234
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy5C3Cl5
_chemical_formula_sum   'Tb1 Dy5 C3 Cl5'
_cell_volume   296.02371586
_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
  Tb  Tb0  1  0.43174266  0.92473436  0.21699385  1.0
  Dy  Dy1  1  0.57406708  0.07323849  0.78024479  1.0
  Dy  Dy2  1  0.95863168  0.42839062  0.65768042  1.0
  Dy  Dy3  1  0.68360143  0.17972178  0.45562752  1.0
  Dy  Dy4  1  0.04624176  0.56943759  0.34148168  1.0
  Dy  Dy5  1  0.32132465  0.81823244  0.54327006  1.0
  C  C6  1  0.12775375  0.12232646  0.62577707  1.0
  C  C7  1  0.87744170  0.87542324  0.37315753  1.0
  C  C8  1  0.50245116  0.49893340  0.49964853  1.0
  Cl  Cl9  1  0.75354274  0.74453753  0.75522833  1.0
  Cl  Cl10  1  0.37929413  0.37767115  0.86818166  1.0
  Cl  Cl11  1  0.25095011  0.25413885  0.24390852  1.0
  Cl  Cl12  1  0.62663870  0.61800571  0.13068724  1.0
  Cl  Cl13  1  0.00353946  0.99879839  0.99742983  1.0

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