Ca3W

传统材料 TRA

MP-ID: mp-1183518 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ca3W

MP-ID

mp-1183518

Elements

Sites

Density

4.2881

g/cm³

Volume

235.50

Å³

Cell a

7.0813

Cell b

7.0813

Cell c

5.4229

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
14.44	6.1326	11.5	(1,-1,0,0)
14.44	6.1326	23.0	(1,0,-1,0)
21.88	4.0624	51.6	(1,0,-1,1)
25.15	3.5407	19.4	(2,-1,-1,0)
25.15	3.5407	9.7	(1,1,-2,0)
29.12	3.0663	24.5	(2,0,-2,0)
33.04	2.7115	23.7	(0,0,0,2)
33.58	2.6692	100.0	(2,0,-2,1)
36.22	2.4799	7.6	(1,0,-1,2)
38.85	2.3179	2.2	(3,-1,-2,0)
41.97	2.1527	15.8	(2,-1,-1,2)
42.41	2.1314	27.6	(3,-1,-2,1)
44.31	2.0442	6.4	(3,0,-3,0)
44.61	2.0312	14.8	(2,0,-2,2)
51.63	1.7703	12.2	(4,-2,-2,0)
51.63	1.7703	6.1	(2,2,-4,0)
51.90	1.7619	2.1	(3,-1,-2,2)
52.80	1.7339	5.4	(1,0,-1,3)
53.90	1.7009	1.8	(4,-1,-3,0)
56.37	1.6323	6.5	(3,0,-3,2)
56.72	1.6229	10.1	(4,-1,-3,1)
59.35	1.5572	18.5	(2,0,-2,3)
60.38	1.5332	1.8	(4,0,-4,0)
62.67	1.4824	20.0	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.88976

eV/atom

Energy/atom

-17.23091

eV/atom

Energy above Hull

0.8898

eV/atom

Uncorrected Energy

-3.8540

eV/atom

Volume/atom

29.44

Å³

c/a Ratio

0.7658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6541

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Ca · 0.750

Related Tasks

Related computation task IDs (5)

aaadogcn aaadvell aaaefzdt aaaeqihg aaafbhlr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183518

Reference Citation

The crystal structure and related material properties of Ca3W were obtained from the Materials Project database (MP-ID: mp-1183518, 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_Ca3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08130250
_cell_length_b   7.08130250
_cell_length_c   5.42291300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3W
_chemical_formula_sum   'Ca6 W2'
_cell_volume   235.49925757
_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
  Ca  Ca0  1  0.17933800  0.35867700  0.25000000  1.0
  Ca  Ca1  1  0.64132300  0.82066200  0.25000000  1.0
  Ca  Ca2  1  0.17933800  0.82066200  0.25000000  1.0
  Ca  Ca3  1  0.82066200  0.64132300  0.75000000  1.0
  Ca  Ca4  1  0.35867700  0.17933800  0.75000000  1.0
  Ca  Ca5  1  0.82066200  0.17933800  0.75000000  1.0
  W  W6  1  0.33333300  0.66666700  0.75000000  1.0
  W  W7  1  0.66666700  0.33333300  0.25000000  1.0

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