CaCe2Zn11

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293836 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

CaCe2Zn11

MP-ID

mp-3293836

Elements

Sites

Density

6.6574

g/cm³

Volume

259.36

Å³

Cell a

4.4519

Cell b

8.2169

Cell c

8.2169

α Angle

65.72

β Angle

74.28

γ Angle

74.28

Space Group

Immm

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
12.02	7.3653	21.2	(0,1,0)
13.55	6.5334	12.3	(0,1,1)
21.08	4.2141	3.1	(1,0,0)
22.32	3.9831	2.3	(1,1,0)
24.17	3.6827	8.6	(0,2,0)
26.20	3.4009	8.8	(1,0,-1)
27.30	3.2667	1.4	(0,2,2)
28.67	3.1134	13.2	(1,-1,-1)
34.02	2.6351	13.7	(0,3,1)
34.02	2.6351	13.7	(0,1,3)
35.16	2.5526	100.0	(1,0,-2)
35.54	2.5259	19.9	(1,-1,-2)
35.54	2.5259	6.6	(1,2,3)
35.81	2.5079	5.8	(0,3,2)
35.81	2.5079	5.8	(0,2,3)
36.34	2.4720	37.7	(1,2,-1)
36.60	2.4551	25.0	(0,3,0)
38.96	2.3120	60.5	(1,1,-2)
40.01	2.2538	13.1	(1,-2,-2)
40.01	2.2538	13.1	(1,3,3)
40.46	2.2292	4.9	(0,2,-2)
40.53	2.2260	59.9	(2,1,1)
41.46	2.1778	22.6	(0,3,3)
42.42	2.1308	2.1	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.31327

eV/atom

Energy/atom

-12.22300

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2230

eV/atom

Volume/atom

18.53

Å³

c/a Ratio

1.8457

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1464

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.786

Element Family

3d-TM

Solute Fraction

0.214

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6560

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4538

J/mol·K

Ω Parameter

0.2512

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.584%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2353

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.857

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5971

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293836

Reference Citation

The crystal structure and related material properties of CaCe2Zn11 were obtained from the Materials Project database (MP-ID: mp-3293836, 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_CaCe2Zn11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45193442
_cell_length_b   8.21691200
_cell_length_c   8.21691142
_cell_angle_alpha   65.71980298
_cell_angle_beta   74.28213063
_cell_angle_gamma   74.28213201
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCe2Zn11
_chemical_formula_sum   'Ca1 Ce2 Zn11'
_cell_volume   259.35622883
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.70290763  0.29709237  0.29709237  1.0
  Ce  Ce2  1  0.29709237  0.70290763  0.70290763  1.0
  Zn  Zn3  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn4  1  0.50000000  0.31599696  0.68400304  1.0
  Zn  Zn5  1  0.50000000  0.68400304  0.31599696  1.0
  Zn  Zn6  1  0.65912506  0.98310517  0.69864570  1.0
  Zn  Zn7  1  0.34087494  0.01689483  0.30135430  1.0
  Zn  Zn8  1  0.65912506  0.69864570  0.98310517  1.0
  Zn  Zn9  1  0.34087494  0.30135430  0.01689483  1.0
  Zn  Zn10  1  0.86387149  0.85388058  0.41837944  1.0
  Zn  Zn11  1  0.13612851  0.14611942  0.58162056  1.0
  Zn  Zn12  1  0.86387149  0.41837944  0.85388058  1.0
  Zn  Zn13  1  0.13612851  0.58162056  0.14611942  1.0

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