CeYTl2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1006256 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CeYTl2

MP-ID

mp-1006256

Elements

Sites

Density

9.3218

g/cm³

Volume

113.61

Å³

Cell a

5.4364

Cell b

5.4364

Cell c

5.4364

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
20.00	4.4388	1.3	(1,1,1)
23.14	3.8441	8.3	(1,1,0)
32.95	2.7182	100.0	(2,1,1)
40.65	2.2194	2.8	(2,2,2)
47.29	1.9221	18.4	(2,2,0)
53.29	1.7192	4.0	(3,2,1)
58.84	1.5694	38.4	(3,3,2)
69.11	1.3591	11.9	(4,2,2)
73.97	1.2814	2.0	(4,3,3)
78.72	1.2156	16.6	(4,3,1)
83.38	1.1591	1.2	(4,4,2)
88.01	1.1097	4.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.46031

eV/atom

Energy/atom

-39.83852

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.8385

eV/atom

Volume/atom

28.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6271

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3501

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2278

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.818

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmfox aaadupie aaaeimtq aaaesmst aaafcigc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006256

Reference Citation

The crystal structure and related material properties of CeYTl2 were obtained from the Materials Project database (MP-ID: mp-1006256, 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_CeYTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43642753
_cell_length_b   5.43642753
_cell_length_c   5.43642753
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeYTl2
_chemical_formula_sum   'Ce1 Y1 Tl2'
_cell_volume   113.61242003
_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
  Ce  Ce0  1  0.25000000  0.25000000  0.25000000  1.0
  Y  Y1  1  0.75000000  0.75000000  0.75000000  1.0
  Tl  Tl2  1  0.50000100  0.50000100  0.50000100  1.0
  Tl  Tl3  1  -0.00000000  -0.00000000  -0.00000000  1.0

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