CeDy3(TcB6)2

高熵材料 HEA

MP-ID: mp-3295321 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

CeDy3(TcB6)2

MP-ID

mp-3295321

Elements

Sites

Density

8.0534

g/cm³

Volume

393.15

Å³

Cell a

3.7123

Cell b

9.1670

Cell c

11.5528

α Angle

90.13

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
12.31	7.1890	1.3	(0,1,-1)
20.83	4.2638	2.2	(0,2,-1)
20.87	4.2571	1.4	(0,2,1)
23.97	3.7123	100.0	(1,0,0)
24.77	3.5945	1.5	(0,2,-2)
25.10	3.5475	2.1	(0,1,3)
30.24	2.9558	18.7	(0,3,-1)
30.27	2.9524	18.0	(0,3,1)
30.28	2.9518	17.1	(0,2,-3)
30.35	2.9451	17.4	(0,2,3)
30.96	2.8882	25.6	(0,0,4)
31.97	2.7998	2.6	(1,2,-1)
31.99	2.7979	1.9	(1,2,1)
32.48	2.7565	12.4	(0,1,-4)
32.53	2.7529	12.4	(0,1,4)
33.14	2.7036	12.3	(0,3,-2)
33.20	2.6985	13.8	(0,3,2)
34.74	2.5823	1.6	(1,2,-2)
34.95	2.5669	1.1	(1,1,-3)
34.99	2.5647	2.3	(1,1,3)
36.74	2.4461	1.5	(0,2,-4)
37.53	2.3964	4.9	(0,3,-3)
37.62	2.3910	4.8	(0,3,3)
38.95	2.3123	23.3	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.72036

eV/atom

Energy/atom

-15.54656

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5466

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

3.1121

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

4.6082

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.902%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3463

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.821

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295321

Reference Citation

The crystal structure and related material properties of CeDy3(TcB6)2 were obtained from the Materials Project database (MP-ID: mp-3295321, 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_CeDy3(TcB6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71227205
_cell_length_b   9.16698509
_cell_length_c   11.55280946
_cell_angle_alpha   90.13221999
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeDy3(TcB6)2
_chemical_formula_sum   'Ce2 Dy6 Tc4 B24'
_cell_volume   393.14501634
_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
  Ce  Ce0  1  0.00000000  0.32294974  0.41363456  1.0
  Ce  Ce1  1  0.00000000  0.67705026  0.58636544  1.0
  Dy  Dy2  1  0.00000000  0.82474429  0.08476612  1.0
  Dy  Dy3  1  0.00000000  0.17525571  0.91523388  1.0
  Dy  Dy4  1  0.00000000  0.94296402  0.36898410  1.0
  Dy  Dy5  1  0.00000000  0.05703598  0.63101590  1.0
  Dy  Dy6  1  0.00000000  0.44251858  0.12929035  1.0
  Dy  Dy7  1  0.00000000  0.55748142  0.87070965  1.0
  Tc  Tc8  1  0.00000000  0.63742493  0.32184550  1.0
  Tc  Tc9  1  0.00000000  0.36257507  0.67815450  1.0
  Tc  Tc10  1  0.00000000  0.13901289  0.18004677  1.0
  Tc  Tc11  1  0.00000000  0.86098711  0.81995323  1.0
  B  B12  1  0.50000000  0.55458826  0.43121257  1.0
  B  B13  1  0.50000000  0.44541174  0.56878743  1.0
  B  B14  1  0.50000000  0.05357893  0.06710805  1.0
  B  B15  1  0.50000000  0.94642107  0.93289195  1.0
  B  B16  1  0.50000000  0.74854196  0.41686392  1.0
  B  B17  1  0.50000000  0.25145804  0.58313608  1.0
  B  B18  1  0.50000000  0.24787216  0.08104274  1.0
  B  B19  1  0.50000000  0.75212784  0.91895726  1.0
  B  B20  1  0.50000000  0.79111091  0.26454476  1.0
  B  B21  1  0.50000000  0.20888909  0.73545524  1.0
  B  B22  1  0.50000000  0.29038510  0.23352436  1.0
  B  B23  1  0.50000000  0.70961490  0.76647564  1.0
  B  B24  1  0.50000000  0.63130899  0.18525563  1.0
  B  B25  1  0.50000000  0.36869101  0.81474437  1.0
  B  B26  1  0.50000000  0.13070342  0.31301323  1.0
  B  B27  1  0.50000000  0.86929658  0.68698677  1.0
  B  B28  1  0.50000000  0.98293053  0.21114850  1.0
  B  B29  1  0.50000000  0.01706947  0.78885150  1.0
  B  B30  1  0.50000000  0.48416790  0.28682892  1.0
  B  B31  1  0.50000000  0.51583210  0.71317108  1.0
  B  B32  1  0.50000000  0.60291520  0.02864922  1.0
  B  B33  1  0.50000000  0.39708480  0.97135078  1.0
  B  B34  1  0.50000000  0.10215859  0.47152839  1.0
  B  B35  1  0.50000000  0.89784141  0.52847161  1.0

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