Ca(ZrSe2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3202203 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca(ZrSe2)3

MP-ID

mp-3202203

Elements

Sites

Density

5.0178

g/cm³

Volume

260.61

Å³

Cell a

6.5643

Cell b

6.5643

Cell c

7.3239

α Angle

98.61

β Angle

98.61

γ Angle

120.05

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
12.67	6.9873	100.0	(0,0,1)
15.58	5.6864	1.1	(1,-1,0)
25.50	3.4936	4.5	(0,0,2)
27.51	3.2424	8.9	(1,-2,0)
27.51	3.2423	8.9	(2,-1,0)
27.52	3.2408	8.9	(1,1,-1)
28.49	3.1327	4.0	(1,-2,1)
28.49	3.1327	4.0	(2,-1,-1)
28.53	3.1288	4.0	(1,1,0)
32.18	2.7816	77.4	(1,1,-2)
32.19	2.7809	77.3	(1,-2,-1)
32.19	2.7808	77.3	(2,-1,1)
34.70	2.5851	2.1	(2,-1,-2)
34.70	2.5851	2.1	(1,-2,2)
34.75	2.5816	2.1	(1,1,1)
40.78	2.2127	8.6	(1,1,-3)
40.80	2.2115	8.6	(1,-2,-2)
40.80	2.2115	8.6	(2,-1,2)
44.22	2.0484	30.0	(2,-1,-3)
44.22	2.0483	30.0	(1,-2,3)
44.27	2.0459	29.9	(1,1,2)
48.00	1.8955	24.9	(3,-3,0)
48.04	1.8940	24.8	(0,3,-1)
48.04	1.8940	24.8	(3,0,-1)

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Energy Properties

Formation Energy/atom

-1.73331

eV/atom

Energy/atom

-17.84901

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8490

eV/atom

Volume/atom

26.06

Å³

c/a Ratio

1.1157

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

4.9191

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.807%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6445

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.588

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (1)

aaahaezr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202203

Reference Citation

The crystal structure and related material properties of Ca(ZrSe2)3 were obtained from the Materials Project database (MP-ID: mp-3202203, 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_Ca(ZrSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56430348
_cell_length_b   6.56432195
_cell_length_c   7.32394447
_cell_angle_alpha   98.61141201
_cell_angle_beta   98.61164134
_cell_angle_gamma   120.05193663
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(ZrSe2)3
_chemical_formula_sum   'Ca1 Zr3 Se6'
_cell_volume   260.60920431
_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  0.50000100  1.0
  Zr  Zr1  1  0.83379321  0.16620679  1.00000000  1.0
  Zr  Zr2  1  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr3  1  0.16620679  0.83379321  0.00000000  1.0
  Se  Se4  1  0.24799796  0.24799796  0.23135027  1.0
  Se  Se5  1  0.91033891  0.57285603  0.23103641  1.0
  Se  Se6  1  0.57285503  0.91033791  0.23103641  1.0
  Se  Se7  1  0.42714497  0.08966109  0.76896459  1.0
  Se  Se8  1  0.08966109  0.42714497  0.76896459  1.0
  Se  Se9  1  0.75200304  0.75200304  0.76864973  1.0

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