Ca5As3

传统材料 TRA

MP-ID: mp-10047 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ca5As3

MP-ID

mp-10047

Elements

Sites

Density

3.3329

g/cm³

Volume

423.64

Å³

Cell a

8.4988

Cell b

8.4988

Cell c

6.7726

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
12.02	7.3602	15.7	(0,1,-1,0)
12.02	7.3602	15.7	(1,0,-1,0)
12.02	7.3602	15.7	(1,-1,0,0)
20.90	4.2494	9.4	(1,1,-2,0)
20.90	4.2494	9.4	(1,-2,1,0)
20.90	4.2494	9.4	(2,-1,-1,0)
24.73	3.5995	11.7	(1,1,-2,-1)
24.73	3.5995	11.7	(1,1,-2,1)
24.73	3.5995	11.7	(1,-2,1,-1)
24.73	3.5995	23.3	(2,-1,-1,-1)
24.73	3.5995	11.7	(2,-1,-1,1)
26.32	3.3863	100.0	(0,0,0,2)
29.03	3.0763	1.8	(1,0,-1,-2)
29.03	3.0763	5.5	(1,-1,0,-2)
29.03	3.0763	1.8	(1,0,-1,2)
29.03	3.0763	1.8	(1,-1,0,2)
32.18	2.7819	6.3	(1,2,-3,0)
32.18	2.7819	6.3	(2,1,-3,0)
32.18	2.7819	6.3	(1,-3,2,0)
32.18	2.7819	12.7	(3,-1,-2,0)
32.18	2.7819	6.3	(3,-2,-1,0)
33.85	2.6483	37.2	(1,1,-2,-2)
33.85	2.6483	37.2	(1,1,-2,2)
33.85	2.6483	37.2	(1,-2,1,-2)

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Energy Properties

Formation Energy/atom

-1.30233

eV/atom

Energy/atom

-11.21658

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2166

eV/atom

Volume/atom

26.48

Å³

c/a Ratio

0.7969

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9004

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.004490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.599

Family

Binary Alloy

Matrix Element

Ca · 0.625

Related Tasks

Related computation task IDs (5)

aaadnnmm aaadqyuw aaaekwxo aaaetpql aaafcfqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10047

Reference Citation

The crystal structure and related material properties of Ca5As3 were obtained from the Materials Project database (MP-ID: mp-10047, 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_Ca5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49880806
_cell_length_b   8.49881754
_cell_length_c   6.77257851
_cell_angle_alpha   89.99996679
_cell_angle_beta   90.00006132
_cell_angle_gamma   119.99983966
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5As3
_chemical_formula_sum   'Ca10 As6'
_cell_volume   423.64482756
_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  0.33333276  0.66666619  0.00000005  1.0
  Ca  Ca1  1  0.66666714  0.33333359  0.50000006  1.0
  Ca  Ca2  1  0.66666724  0.33333381  -0.00000005  1.0
  Ca  Ca3  1  0.33333286  0.66666641  0.49999994  1.0
  Ca  Ca4  1  0.74609989  0.00000032  0.24998663  1.0
  Ca  Ca5  1  0.74609959  0.74609926  0.75001239  1.0
  Ca  Ca6  1  0.00000050  0.25390009  0.75001237  1.0
  Ca  Ca7  1  -0.00000050  0.74609991  0.24998763  1.0
  Ca  Ca8  1  0.25390041  0.25390074  0.24998761  1.0
  Ca  Ca9  1  0.25390011  -0.00000032  0.75001337  1.0
  As  As10  1  0.38917618  -0.00000028  0.24999483  1.0
  As  As11  1  0.38918227  0.38918632  0.75000257  1.0
  As  As12  1  -0.00000402  0.61081421  0.75000257  1.0
  As  As13  1  0.00000402  0.38918579  0.24999743  1.0
  As  As14  1  0.61081773  0.61081368  0.24999743  1.0
  As  As15  1  0.61082382  0.00000028  0.75000517  1.0

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