MoAs

传统材料 TRA

MP-ID: mp-9998 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

MoAs

MP-ID

mp-9998

Elements

Sites

Density

8.7188

g/cm³

Volume

130.17

Å³

Cell a

3.3841

Cell b

6.0333

Cell c

6.3754

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
20.26	4.3821	5.5	(0,1,1)
27.99	3.1877	1.6	(0,0,2)
29.61	3.0166	9.3	(0,2,0)
29.89	2.9891	34.6	(1,0,1)
31.75	2.8185	35.1	(0,1,2)
33.46	2.6784	60.0	(1,1,1)
40.04	2.2518	24.7	(1,2,0)
41.20	2.1911	43.8	(0,2,2)
41.71	2.1657	78.0	(1,1,2)
42.58	2.1233	100.0	(1,2,1)
45.24	2.0044	33.8	(0,1,3)
47.40	1.9179	31.1	(0,3,1)
49.56	1.8392	2.7	(1,2,2)
50.73	1.7997	26.0	(1,0,3)
52.69	1.7373	7.1	(0,2,3)
53.10	1.7246	2.9	(1,1,3)
54.21	1.6920	29.9	(2,0,0)
55.04	1.6686	5.7	(1,3,1)
59.84	1.5456	1.9	(1,2,3)
60.04	1.5410	5.5	(0,1,4)
61.48	1.5083	5.7	(0,4,0)
62.99	1.4757	1.9	(2,2,0)
63.37	1.4678	5.0	(0,4,1)
63.71	1.4607	6.1	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.26673

eV/atom

Energy/atom

-20.65648

eV/atom

Energy above Hull

0.0473

eV/atom

Uncorrected Energy

-20.6565

eV/atom

Volume/atom

16.27

Å³

c/a Ratio

1.8840

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.678

Family

Binary Alloy

Matrix Element

Mo · 0.500

Related Tasks

Related computation task IDs (5)

aaadmjvu aaadswmg aaaemjsk aaaeurmk aaafjknh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9998

Reference Citation

The crystal structure and related material properties of MoAs were obtained from the Materials Project database (MP-ID: mp-9998, 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_MoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38405166
_cell_length_b   6.03325150
_cell_length_c   6.37542671
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAs
_chemical_formula_sum   'Mo4 As4'
_cell_volume   130.16603362
_cell_formula_units_Z   4
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
  Mo  Mo0  1  0.25000000  0.51434430  0.31734612  1.0
  Mo  Mo1  1  0.75000000  0.48565570  0.68265388  1.0
  Mo  Mo2  1  0.25000000  0.01434430  0.18265388  1.0
  Mo  Mo3  1  0.75000000  0.98565570  0.81734612  1.0
  As  As4  1  0.25000000  0.68865503  0.93013135  1.0
  As  As5  1  0.75000000  0.31134497  0.06986865  1.0
  As  As6  1  0.25000000  0.18865503  0.56986865  1.0
  As  As7  1  0.75000000  0.81134497  0.43013135  1.0

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