Cr21(WC3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-641575 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cr21(WC3)2

MP-ID

mp-641575

Elements

Sites

Density

8.5741

g/cm³

Volume

296.63

Å³

Cell a

7.4860

Cell b

7.4860

Cell c

7.4860

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 24)

2θ	d (Å)	I	hkl
16.75	5.2934	85.6	(1,1,0)
16.75	5.2934	85.6	(0,1,1)
16.75	5.2934	85.6	(1,0,1)
23.77	3.7430	34.7	(2,1,1)
23.77	3.7430	34.7	(1,1,2)
23.77	3.7430	34.7	(1,2,1)
23.77	3.7430	34.7	(1,0,-1)
23.77	3.7429	34.7	(1,-1,0)
23.77	3.7429	34.7	(0,1,-1)
29.22	3.0562	13.6	(2,2,2)
29.22	3.0561	13.6	(2,0,0)
29.22	3.0561	13.6	(0,0,2)
29.22	3.0561	13.6	(0,2,0)
33.87	2.6467	2.0	(2,2,0)
33.87	2.6467	2.0	(0,2,2)
33.87	2.6467	2.0	(2,0,2)
38.01	2.3673	49.9	(3,2,1)
38.01	2.3673	49.9	(3,1,2)
38.01	2.3673	49.9	(1,2,3)
38.01	2.3673	49.9	(2,1,3)
38.01	2.3673	49.9	(2,3,1)
38.01	2.3673	49.9	(1,3,2)
38.01	2.3673	49.9	(2,1,-1)
38.01	2.3673	49.9	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.08437

eV/atom

Energy/atom

-9.87803

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4109

eV/atom

Volume/atom

10.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1395

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.724

Element Family

N/A

Solute Fraction

0.276

Interstitial Fraction

0.207

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.880

Family

Interstitial Alloy

Matrix Element

Cr · 0.724

Related Tasks

Related computation task IDs (2)

aaacbaxk aaagagrm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-641575

Reference Citation

The crystal structure and related material properties of Cr21(WC3)2 were obtained from the Materials Project database (MP-ID: mp-641575, 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_Cr21(WC3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48602488
_cell_length_b   7.48596866
_cell_length_c   7.48598519
_cell_angle_alpha   59.99875090
_cell_angle_beta   59.99902684
_cell_angle_gamma   59.99890216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr21(WC3)2
_chemical_formula_sum   'Cr21 W2 C6'
_cell_volume   296.63496346
_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
  Cr  Cr0  1  0.00000528  0.00001316  0.00000382  1.0
  Cr  Cr1  1  0.61541278  0.61539849  0.15377910  1.0
  Cr  Cr2  1  0.61540966  0.15377480  0.61540993  1.0
  Cr  Cr3  1  0.15377681  0.61538876  0.61540014  1.0
  Cr  Cr4  1  0.61543830  0.61538423  0.61540554  1.0
  Cr  Cr5  1  0.38460053  0.38456097  0.84623620  1.0
  Cr  Cr6  1  0.38459563  0.84624750  0.38456716  1.0
  Cr  Cr7  1  0.84623814  0.38458166  0.38458774  1.0
  Cr  Cr8  1  0.38459569  0.38457737  0.38458255  1.0
  Cr  Cr9  1  0.00001273  0.00000280  0.33946027  1.0
  Cr  Cr10  1  0.66051587  -0.00000333  0.33947764  1.0
  Cr  Cr11  1  -0.00000661  0.66052002  0.33948656  1.0
  Cr  Cr12  1  0.66052653  0.33948444  -0.00001313  1.0
  Cr  Cr13  1  0.00000155  0.33946452  0.00000212  1.0
  Cr  Cr14  1  -0.00000708  0.33948302  0.66051802  1.0
  Cr  Cr15  1  0.33947945  0.66053678  0.00000396  1.0
  Cr  Cr16  1  0.33947060  0.00001040  0.66052962  1.0
  Cr  Cr17  1  0.33946869  -0.00000628  0.00000520  1.0
  Cr  Cr18  1  -0.00000188  0.00002130  0.66052134  1.0
  Cr  Cr19  1  -0.00001333  0.66052699  0.00002205  1.0
  Cr  Cr20  1  0.66050658  0.00000663  0.00000908  1.0
  W  W21  1  0.74998992  0.74998461  0.75001151  1.0
  W  W22  1  0.24997539  0.25001861  0.25000582  1.0
  C  C23  1  0.72482727  0.72483390  0.27517591  1.0
  C  C24  1  0.27516788  0.72483859  0.27516409  1.0
  C  C25  1  0.72484054  0.27516617  0.27515580  1.0
  C  C26  1  0.27516476  0.27516355  0.72483282  1.0
  C  C27  1  0.72483335  0.27517816  0.72482981  1.0
  C  C28  1  0.27517499  0.72484118  0.72482936  1.0

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